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

C18H16F3N5O2 — CID 77412012

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(=O)CC(C)(c2c(F)ccc(NC(=O)c3ccc(F)cn3)c2F)N=C1N
InChIInChI=1S/C18H16F3N5O2/c1-18(7-13(27)26(2)17(22)25-18)14-10(20)4-6-11(15(14)21)24-16(28)12-5-3-9(19)8-23-12/h3-6,8H,7H2,1-2H3,(H2,22,25)(H,24,28)
InChIKeyRZSKSAJHKLIGIN-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.14
Rot. Bonds3

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 77412012) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID77412012
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(=O)CC(C)(c2c(F)ccc(NC(=O)c3ccc(F)cn3)c2F)N=C1N
InChIInChI=1S/C18H16F3N5O2/c1-18(7-13(27)26(2)17(22)25-18)14-10(20)4-6-11(15(14)21)24-16(28)12-5-3-9(19)8-23-12/h3-6,8H,7H2,1-2H3,(H2,22,25)(H,24,28)
InChIKeyRZSKSAJHKLIGIN-UHFFFAOYSA-N
XLogP2.14
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 77412012) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide is CN1C(=O)CC(C)(c2c(F)ccc(NC(=O)c3ccc(F)cn3)c2F)N=C1N.
What is the InChIKey of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is RZSKSAJHKLIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-18(7-13(27)26(2)17(22)25-18)14-10(20)4-6-11(15(14)21)24-16(28)12-5-3-9(19)8-23-12/h3-6,8H,7H2,1-2H3,(H2,22,25)(H,24,28).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 77412012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).