(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide

C15H13F3N6O2 — CID 136602017

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13F3N6O2/c1-7(11(20)25)24(9-4-2-3-8(5-9)15(16,17)18)12-10(6-19)13(26)23-14(21)22-12/h2-5,7H,1H3,(H2,20,25)(H3,21,22,23,26)/t7-/m0/s1
InChIKeySNNVVSDZRHSNSH-ZETCQYMHSA-N
MW366.30 g/mol
LogP1.25
Rot. Bonds4

About (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide

(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide (PubChem CID 136602017) has the molecular formula C15H13F3N6O2 and a molecular weight of 366.30 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
PubChem CID136602017
Molecular FormulaC15H13F3N6O2
Molecular Weight366.30 g/mol
Exact Mass366.11
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H13F3N6O2/c1-7(11(20)25)24(9-4-2-3-8(5-9)15(16,17)18)12-10(6-19)13(26)23-14(21)22-12/h2-5,7H,1H3,(H2,20,25)(H3,21,22,23,26)/t7-/m0/s1
InChIKeySNNVVSDZRHSNSH-ZETCQYMHSA-N
XLogP1.25
TPSA141.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[N-(2-amino-5-cyano-6-methylsulfinylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide
CID 90966172
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
CID 91333584
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
CID 90773136
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)anilino]propanamide
CID 91159361
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-morpholin-4-ylpentanamide
CID 90769136
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
2-amino-5-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 156876850
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
2-amino-4-sulfanylidene-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carbonitrile
CID 82070684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide (CID 136602017) is (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide is C[C@@H](C(N)=O)N(c1cccc(C(F)(F)F)c1)c1nc(N)[nH]c(=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is SNNVVSDZRHSNSH-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13F3N6O2/c1-7(11(20)25)24(9-4-2-3-8(5-9)15(16,17)18)12-10(6-19)13(26)23-14(21)22-12/h2-5,7H,1H3,(H2,20,25)(H3,21,22,23,26)/t7-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide?
(2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 366.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 136602017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).