(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one

C23H21N5OS — CID 69087432

IUPAC(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1
InChIInChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1
InChIKeyKXRLKWFHHPBXMO-QHCPKHFHSA-N
MW415.52 g/mol
LogP3.64
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 69087432) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID69087432
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1
InChIInChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1
InChIKeyKXRLKWFHHPBXMO-QHCPKHFHSA-N
XLogP3.64
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 23627211
2-amino-6-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 46863663
(6S)-2-amino-6-[3-chloro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867106
(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867104
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
CID 145461297
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387006
(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387253
(6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile;(6S)-2-amino-6-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one
CID 160948334
(6S)-2-amino-3,6-dimethyl-6-[2-(5-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one
CID 69091152
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
CID 59388938

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (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) is (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is KXRLKWFHHPBXMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 69087432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).