N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide

C18H22N4O2S — CID 66646924

IUPACN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2cccc(NC(=O)S3(C)C=CC=C3)c2)N=C1N
InChIInChI=1S/C18H22N4O2S/c1-18(12-15(23)22(2)16(19)21-18)13-7-6-8-14(11-13)20-17(24)25(3)9-4-5-10-25/h4-11H,12H2,1-3H3,(H2,19,21)(H,20,24)/t18-/m0/s1
InChIKeyGKPMPXPMHKTUHW-SFHVURJKSA-N
MW358.47 g/mol
LogP3.09
Rot. Bonds2

About N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide

N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide (PubChem CID 66646924) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide
PubChem CID66646924
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2cccc(NC(=O)S3(C)C=CC=C3)c2)N=C1N
InChIInChI=1S/C18H22N4O2S/c1-18(12-15(23)22(2)16(19)21-18)13-7-6-8-14(11-13)20-17(24)25(3)9-4-5-10-25/h4-11H,12H2,1-3H3,(H2,19,21)(H,20,24)/t18-/m0/s1
InChIKeyGKPMPXPMHKTUHW-SFHVURJKSA-N
XLogP3.09
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide (CID 66646924) is N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide is CN1C(=O)C[C@@](C)(c2cccc(NC(=O)S3(C)C=CC=C3)c2)N=C1N.
What is the InChIKey of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide?
The InChIKey is GKPMPXPMHKTUHW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-18(12-15(23)22(2)16(19)21-18)13-7-6-8-14(11-13)20-17(24)25(3)9-4-5-10-25/h4-11H,12H2,1-3H3,(H2,19,21)(H,20,24)/t18-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide?
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-1-methylthiophene-1-carboxamide is sourced from PubChem (CID 66646924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).