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

C21H26N4OS — CID 70128445

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCCC4)c3)cs2)N=C1N
InChIInChI=1S/C21H26N4OS/c1-21(13-19(26)24(2)20(22)23-21)18-12-16(14-27-18)15-7-6-8-17(11-15)25-9-4-3-5-10-25/h6-8,11-12,14H,3-5,9-10,13H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyQFKPCXDBXIRJBD-NRFANRHFSA-N
MW382.53 g/mol
LogP3.80
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 70128445) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID70128445
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCCC4)c3)cs2)N=C1N
InChIInChI=1S/C21H26N4OS/c1-21(13-19(26)24(2)20(22)23-21)18-12-16(14-27-18)15-7-6-8-17(11-15)25-9-4-3-5-10-25/h6-8,11-12,14H,3-5,9-10,13H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyQFKPCXDBXIRJBD-NRFANRHFSA-N
XLogP3.80
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15947487
N-[3-[3-methyl-4-oxo-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]acetamide
CID 49790793
US10870635, Example 92
CID 135222024
N-(3-methylphenyl)-3-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}propanamide
CID 25306942
(6S)-2-amino-3,6-dimethyl-6-(4-phenylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59386913
3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387639
3-[5-[(4S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388354
(6S)-2-amino-6-[4-(2-fluoro-5-isocyanophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388886
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-5-methylthiophene-2-carboxamide
CID 59570591
3-[5-[(5S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 68206308
3-[5-[2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 68206430
3-[5-[(4S,5S)-2-amino-5-[1-(4-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 68206447

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 70128445) is (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCCC4)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is QFKPCXDBXIRJBD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-21(13-19(26)24(2)20(22)23-21)18-12-16(14-27-18)15-7-6-8-17(11-15)25-9-4-3-5-10-25/h6-8,11-12,14H,3-5,9-10,13H2,1-2H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 382.53 g/mol, XLogP of 3.80, 3 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-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 70128445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).