(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one

C19H18N4OS — CID 59387006

IUPAC(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3scc(-c4cccnc4)c3c2)N=C1N
InChIInChI=1S/C19H18N4OS/c1-19(9-17(24)23(2)18(20)22-19)13-5-6-16-14(8-13)15(11-25-16)12-4-3-7-21-10-12/h3-8,10-11H,9H2,1-2H3,(H2,20,22)/t19-/m0/s1
InChIKeyTYCDYQPATAEURB-IBGZPJMESA-N
MW350.45 g/mol
LogP3.36
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (PubChem CID 59387006) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
PubChem CID59387006
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3scc(-c4cccnc4)c3c2)N=C1N
InChIInChI=1S/C19H18N4OS/c1-19(9-17(24)23(2)18(20)22-19)13-5-6-16-14(8-13)15(11-25-16)12-4-3-7-21-10-12/h3-8,10-11H,9H2,1-2H3,(H2,20,22)/t19-/m0/s1
InChIKeyTYCDYQPATAEURB-IBGZPJMESA-N
XLogP3.36
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 70134091
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
CID 69087432
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59386706
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
2-amino-6-[4-chloro-3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11501327
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-3,6-dimethyl-6-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 59386916
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647732

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (CID 59387006) is (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3scc(-c4cccnc4)c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
The InChIKey is TYCDYQPATAEURB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4OS/c1-19(9-17(24)23(2)18(20)22-19)13-5-6-16-14(8-13)15(11-25-16)12-4-3-7-21-10-12/h3-8,10-11H,9H2,1-2H3,(H2,20,22)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one has a molecular weight of 350.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 59387006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).