(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C24H22N4O3S — CID 70142795

IUPAC(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C24H22N4O3S/c1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18/h4-13,21H,1-3H3,(H2,25,27)/t21-,24+/m0/s1
InChIKeyXBBGCVDKLVJSRS-XUZZJYLKSA-N
MW446.53 g/mol
LogP4.35
Rot. Bonds4

About (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70142795) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70142795
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C24H22N4O3S/c1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18/h4-13,21H,1-3H3,(H2,25,27)/t21-,24+/m0/s1
InChIKeyXBBGCVDKLVJSRS-XUZZJYLKSA-N
XLogP4.35
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70142795) is (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is XBBGCVDKLVJSRS-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18/h4-13,21H,1-3H3,(H2,25,27)/t21-,24+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70142795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).