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

C16H19F3N6O2 — CID 59374498

IUPAC(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2/c1-8(2)12(15(27)23-7-16(17,18)19)24-11-3-4-21-13(25-11)9-5-10(20)14(26)22-6-9/h3-6,8,12H,7,20H2,1-2H3,(H,22,26)(H,23,27)(H,21,24,25)/t12-/m1/s1
InChIKeyHENFGVSSWKTSTE-GFCCVEGCSA-N
MW384.36 g/mol
LogP1.53
Rot. Bonds6

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

(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374498) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374498
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2/c1-8(2)12(15(27)23-7-16(17,18)19)24-11-3-4-21-13(25-11)9-5-10(20)14(26)22-6-9/h3-6,8,12H,7,20H2,1-2H3,(H,22,26)(H,23,27)(H,21,24,25)/t12-/m1/s1
InChIKeyHENFGVSSWKTSTE-GFCCVEGCSA-N
XLogP1.53
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.53
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)pyrimidin-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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59374498) is (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-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)pyrimidin-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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is HENFGVSSWKTSTE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-8(2)12(15(27)23-7-16(17,18)19)24-11-3-4-21-13(25-11)9-5-10(20)14(26)22-6-9/h3-6,8,12H,7,20H2,1-2H3,(H,22,26)(H,23,27)(H,21,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 384.36 g/mol, XLogP of 1.53, 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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).