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

C18H18N4OS — CID 23627211

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChIKeyIKFZEHQGULJMKI-SFHVURJKSA-N
MW338.44 g/mol
LogP2.57
Rot. Bonds2

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

(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 23627211) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID23627211
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChIKeyIKFZEHQGULJMKI-SFHVURJKSA-N
XLogP2.57
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2z,6s)-6-{3-Chloro-5-[5-(Prop-1-Yn-1-Yl)pyridin-3-Yl]thiophen-2-Yl}-2-Imino-3,6-Dimethyltetrahydropyrimidin-4(1h)-One
CID 66575082
(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 71459034
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14576956
2-Amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 15949919
2-amino-1-methyl-4-(pyridin-4-yl)-4-(3-(thiophen-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950518
2-Amino-3-methyl-5-(2-methylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56678999
2-Amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56679000
2-Amino-3-methyl-5-(3-pyrimidin-5-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 56658436
2-Amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56661919
2-Amino-5-(5-ethylthiophen-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 56668820
2-Amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56672299
2-Amino-3-methyl-5-(3-pyrazin-2-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 56675695

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 23627211) is (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is IKFZEHQGULJMKI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 338.44 g/mol, XLogP of 2.57, 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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 23627211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).