(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C16H18F4N6O2 — CID 59374459

IUPAC(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c(=O)c(N)c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F4N6O2/c1-7(2)11(15(28)24-6-16(18,19)20)25-13-9(17)5-22-12(26-13)8-3-10(21)14(27)23-4-8/h3-5,7,11H,6,21H2,1-2H3,(H,23,27)(H,24,28)(H,22,25,26)/t11-/m1/s1
InChIKeyJILQKOKXWYYJHL-LLVKDONJSA-N
MW402.35 g/mol
LogP1.67
Rot. Bonds6

About (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374459) has the molecular formula C16H18F4N6O2 and a molecular weight of 402.35 g/mol. Its IUPAC name is (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374459
Molecular FormulaC16H18F4N6O2
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC Name(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c(=O)c(N)c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F4N6O2/c1-7(2)11(15(28)24-6-16(18,19)20)25-13-9(17)5-22-12(26-13)8-3-10(21)14(27)23-4-8/h3-5,7,11H,6,21H2,1-2H3,(H,23,27)(H,24,28)(H,22,25,26)/t11-/m1/s1
InChIKeyJILQKOKXWYYJHL-LLVKDONJSA-N
XLogP1.67
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59374459) is (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1nc(-c2c[nH]c(=O)c(N)c2)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is JILQKOKXWYYJHL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F4N6O2/c1-7(2)11(15(28)24-6-16(18,19)20)25-13-9(17)5-22-12(26-13)8-3-10(21)14(27)23-4-8/h3-5,7,11H,6,21H2,1-2H3,(H,23,27)(H,24,28)(H,22,25,26)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 402.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).