(6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C51H51Cl2N11O5S2 — CID 158204096

About (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 158204096) has the molecular formula C51H51Cl2N11O5S2 and a molecular weight of 1033.08 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 158204096
• Molecular Formula: C51H51Cl2N11O5S2
• Molecular Weight: 1033.08 g/mol
• Exact Mass: 1031.29
• IUPAC Name: (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: CN1C(=O)C[C@@](C)(c2cc(-c3ccc(Cl)c(Cl)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc4nonc4c3)c2)N=C1N.COc1cccc(-c2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1
• InChI: InChI=1S/C18H17N5O2.C17H19N3O2S.C16H15Cl2N3OS/c1-18(10-16(24)23(2)17(19)20-18)13-5-3-4-11(8-13)12-6-7-14-15(9-12)22-25-21-14;1-17(10-15(21)20(2)16(18)19-17)14-8-7-13(23-14)11-5-4-6-12(9-11)22-3;1-16(7-14(22)21(2)15(19)20-16)13-6-10(8-23-13)9-3-4-11(17)12(18)5-9/h3-9H,10H2,1-2H3,(H2,19,20);4-9H,10H2,1-3H3,(H2,18,19);3-6,8H,7H2,1-2H3,(H2,19,20)/t18-;17-;16-/m000/s1
• InChIKey: GBHBAOBMTZRVAN-NJUZNCISSA-N
• XLogP: 9.21
• TPSA: 224.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.08
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 158204096) is (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(Cl)c(Cl)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc4nonc4c3)c2)N=C1N.COc1cccc(-c2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.

What is the InChIKey of (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is GBHBAOBMTZRVAN-NJUZNCISSA-N. The full InChI is InChI=1S/C18H17N5O2.C17H19N3O2S.C16H15Cl2N3OS/c1-18(10-16(24)23(2)17(19)20-18)13-5-3-4-11(8-13)12-6-7-14-15(9-12)22-25-21-14;1-17(10-15(21)20(2)16(18)19-17)14-8-7-13(23-14)11-5-4-6-12(9-11)22-3;1-16(7-14(22)21(2)15(19)20-16)13-6-10(8-23-13)9-3-4-11(17)12(18)5-9/h3-9H,10H2,1-2H3,(H2,19,20);4-9H,10H2,1-3H3,(H2,18,19);3-6,8H,7H2,1-2H3,(H2,19,20)/t18-;17-;16-/m000/s1.

What are the key properties of (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

(6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1033.08 g/mol, XLogP of 9.21, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[3-(2,1,3-benzoxadiazol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,4-dichlorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 158204096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).