N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

C21H19F4N7O2 — CID 90328469

IUPACN-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F4N7O2/c1-12(33)27-5-6-29-20(34)16-8-18(30-11-17-15(22)3-2-4-28-17)32-19(31-16)13-7-14(10-26-9-13)21(23,24)25/h2-4,7-10H,5-6,11H2,1H3,(H,27,33)(H,29,34)(H,30,31,32)
InChIKeyXESUWAFXMHJDGL-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.57
Rot. Bonds8

About N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 90328469) has the molecular formula C21H19F4N7O2 and a molecular weight of 477.42 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID90328469
Molecular FormulaC21H19F4N7O2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC NameN-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F4N7O2/c1-12(33)27-5-6-29-20(34)16-8-18(30-11-17-15(22)3-2-4-28-17)32-19(31-16)13-7-14(10-26-9-13)21(23,24)25/h2-4,7-10H,5-6,11H2,1H3,(H,27,33)(H,29,34)(H,30,31,32)
InChIKeyXESUWAFXMHJDGL-UHFFFAOYSA-N
XLogP2.57
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,4-difluorophenyl)methylamino]-N-(2-pyridin-3-ylethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71204123
N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide
CID 159334303
6-[(2,4-difluorophenyl)methylamino]-N,N-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71185926
6-[(2,4-difluorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71204103
6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 71186154
6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 90315127
N-[3-[[[2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]carbamate
CID 152762945
N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 159515689
3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one
CID 144502053
N-[(2,5-difluorophenyl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
CID 90328468
N-pentyl-2-phenyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 112854090
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
CID 22378995

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (CID 90328469) is N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is CC(=O)NCCNC(=O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is XESUWAFXMHJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O2/c1-12(33)27-5-6-29-20(34)16-8-18(30-11-17-15(22)3-2-4-28-17)32-19(31-16)13-7-14(10-26-9-13)21(23,24)25/h2-4,7-10H,5-6,11H2,1H3,(H,27,33)(H,29,34)(H,30,31,32).
What are the key properties of N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90328469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).