N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide

C19H18F3N5O — CID 71800001

IUPACN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(C(F)(F)F)c2)cc(-n2cccc2)n1
InChIInChI=1S/C19H18F3N5O/c1-13-25-16(12-17(26-13)27-9-2-3-10-27)23-7-8-24-18(28)14-5-4-6-15(11-14)19(20,21)22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyNSIQOVOKUBYVAB-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.44
Rot. Bonds6

About N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 71800001) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID71800001
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC NameN-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(C(F)(F)F)c2)cc(-n2cccc2)n1
InChIInChI=1S/C19H18F3N5O/c1-13-25-16(12-17(26-13)27-9-2-3-10-27)23-7-8-24-18(28)14-5-4-6-15(11-14)19(20,21)22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyNSIQOVOKUBYVAB-UHFFFAOYSA-N
XLogP3.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 50947025
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 122326277
6-ethoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122308691
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
3-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700196
5-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122308636
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(trifluoromethyl)benzamide
CID 90491773
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide (CID 71800001) is N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide is Cc1nc(NCCNC(=O)c2cccc(C(F)(F)F)c2)cc(-n2cccc2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NSIQOVOKUBYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-13-25-16(12-17(26-13)27-9-2-3-10-27)23-7-8-24-18(28)14-5-4-6-15(11-14)19(20,21)22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 389.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71800001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).