(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C78H81ClN16O9S2 — CID 160977541

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;21?,24-;16-;12-/m.101/s1
InChIKeySZBMIMRKRXUZFJ-RRWDJHRWSA-N
MW1486.20 g/mol
LogP11.48
Rot. Bonds15

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 160977541) has the molecular formula C78H81ClN16O9S2 and a molecular weight of 1486.20 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID160977541
Molecular FormulaC78H81ClN16O9S2
Molecular Weight1486.20 g/mol
Exact Mass1484.55
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;21?,24-;16-;12-/m.101/s1
InChIKeySZBMIMRKRXUZFJ-RRWDJHRWSA-N
XLogP11.48
TPSA357.41 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.20
LogP ≤ 511.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 160977541) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SZBMIMRKRXUZFJ-RRWDJHRWSA-N. The full InChI is InChI=1S/C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;21?,24-;16-;12-/m.101/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1486.20 g/mol, XLogP of 11.48, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 160977541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).