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

C16H18F3N5O2 — CID 59374432

IUPAC(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F3N5O2/c1-9(2)13(15(26)22-8-16(17,18)19)23-11-5-6-20-14(24-11)10-3-4-12(25)21-7-10/h3-7,9,13H,8H2,1-2H3,(H,21,25)(H,22,26)(H,20,23,24)/t13-/m1/s1
InChIKeyKARJGHWMSOCPFZ-CYBMUJFWSA-N
MW369.35 g/mol
LogP1.95
Rot. Bonds6

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

(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374432) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374432
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F3N5O2/c1-9(2)13(15(26)22-8-16(17,18)19)23-11-5-6-20-14(24-11)10-3-4-12(25)21-7-10/h3-7,9,13H,8H2,1-2H3,(H,21,25)(H,22,26)(H,20,23,24)/t13-/m1/s1
InChIKeyKARJGHWMSOCPFZ-CYBMUJFWSA-N
XLogP1.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 59374432) is (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is KARJGHWMSOCPFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-9(2)13(15(26)22-8-16(17,18)19)23-11-5-6-20-14(24-11)10-3-4-12(25)21-7-10/h3-7,9,13H,8H2,1-2H3,(H,21,25)(H,22,26)(H,20,23,24)/t13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 369.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).