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

C16H29F3N6O2 — CID 161374670

IUPAC(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H19F3N6O2.5H2/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);5*1H/t12-;;;;;/m1...../s1
InChIKeyVQXMDYDGZWHJMR-VMXKKCQBSA-N
MW394.44 g/mol
LogP2.76
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;molecular hydrogen

(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 161374670) has the molecular formula C16H29F3N6O2 and a molecular weight of 394.44 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 hydrogen.

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;molecular hydrogen
PubChem CID161374670
Molecular FormulaC16H29F3N6O2
Molecular Weight394.44 g/mol
Exact Mass394.23
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;molecular hydrogen
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H19F3N6O2.5H2/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);5*1H/t12-;;;;;/m1...../s1
InChIKeyVQXMDYDGZWHJMR-VMXKKCQBSA-N
XLogP2.76
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11311520, Example 23
CID 135258974
US11530193, Example 76
CID 150726878
1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47491854
1-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 53583781
N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3-(pyrimidin-2-ylamino)propanamide
CID 72049114
N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-(pyrimidin-2-ylamino)butanamide
CID 72050212
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 72050226
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 72059976
N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 118740645
6-oxo-N-(2-oxo-2-(4-(pyrimidin-2-yl)piperazin-1-yl)ethyl)-1,6-dihydropyridine-3-carboxamide
CID 49677592
3-(dimethylamino)-5-ethyl-6-methyl-4-[(pyrimidin-2-ylamino)methyl]-1H-pyridin-2-one
CID 486987
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylpyrimidine-4-carboxamide
CID 72049028

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;molecular hydrogen?
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;molecular hydrogen (CID 161374670) 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 hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is CC(C)[C@@H](Nc1ccnc(-c2c[nH]c(=O)c(N)c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].
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;molecular hydrogen?
The InChIKey is VQXMDYDGZWHJMR-VMXKKCQBSA-N. The full InChI is InChI=1S/C16H19F3N6O2.5H2/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);5*1H/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;molecular hydrogen?
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 394.44 g/mol, XLogP of 2.76, 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;molecular hydrogen is sourced from PubChem (CID 161374670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).