(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide

C13H18F3N5O — CID 56714123

IUPAC(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2C[C@@H](N)CN2)n1
InChIInChI=1S/C13H18F3N5O/c1-7-4-10(13(14,15)16)21-11(20-7)2-3-18-12(22)9-5-8(17)6-19-9/h4,8-9,19H,2-3,5-6,17H2,1H3,(H,18,22)/t8-,9+/m1/s1
InChIKeyUFRGOLGZOKLTPG-BDAKNGLRSA-N
MW317.32 g/mol
LogP0.15
Rot. Bonds4

About (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 56714123) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID56714123
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2C[C@@H](N)CN2)n1
InChIInChI=1S/C13H18F3N5O/c1-7-4-10(13(14,15)16)21-11(20-7)2-3-18-12(22)9-5-8(17)6-19-9/h4,8-9,19H,2-3,5-6,17H2,1H3,(H,18,22)/t8-,9+/m1/s1
InChIKeyUFRGOLGZOKLTPG-BDAKNGLRSA-N
XLogP0.15
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-methyl-2-pyrrolidinone
CID 45182021
N-{2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl}acetamide
CID 50950552
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56918316
5-((4,6-Dimethylpyrimidin-2-yl)amino)-1-methylpiperidin-2-one
CID 64668602
(4S)-4-amino-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-N-ethyl-L-prolinamide
CID 70757415
(2S,4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
CID 70775966
(4S)-4-amino-N-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-L-prolinamide
CID 70776865
N-cyclopentyl-2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)butanamide
CID 71703934
2,2-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
CID 71796939
2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
CID 71796961
N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}cyclohex-3-ene-1-carboxamide
CID 71797006
N-{2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 71797046

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide (CID 56714123) is (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2C[C@@H](N)CN2)n1.
What is the InChIKey of (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UFRGOLGZOKLTPG-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-7-4-10(13(14,15)16)21-11(20-7)2-3-18-12(22)9-5-8(17)6-19-9/h4,8-9,19H,2-3,5-6,17H2,1H3,(H,18,22)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56714123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).