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

C19H17ClF3N5O2 — CID 59570577

IUPACN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3nc(Cl)ccc3C(F)(F)F)c2)N=C1N
InChIInChI=1S/C19H17ClF3N5O2/c1-18(9-14(29)28(2)17(24)27-18)10-4-3-5-11(8-10)25-16(30)15-12(19(21,22)23)6-7-13(20)26-15/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,30)/t18-/m0/s1
InChIKeyCNEHVACQVYMJQE-SFHVURJKSA-N
MW439.83 g/mol
LogP3.40
Rot. Bonds3

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

N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 59570577) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID59570577
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC NameN-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3nc(Cl)ccc3C(F)(F)F)c2)N=C1N
InChIInChI=1S/C19H17ClF3N5O2/c1-18(9-14(29)28(2)17(24)27-18)10-4-3-5-11(8-10)25-16(30)15-12(19(21,22)23)6-7-13(20)26-15/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,30)/t18-/m0/s1
InChIKeyCNEHVACQVYMJQE-SFHVURJKSA-N
XLogP3.40
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide (CID 59570577) is N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide is CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3nc(Cl)ccc3C(F)(F)F)c2)N=C1N.
What is the InChIKey of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CNEHVACQVYMJQE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-18(9-14(29)28(2)17(24)27-18)10-4-3-5-11(8-10)25-16(30)15-12(19(21,22)23)6-7-13(20)26-15/h3-8H,9H2,1-2H3,(H2,24,27)(H,25,30)/t18-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 439.83 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-6-chloro-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 59570577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).