6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide

C21H22F3N5O2 — CID 139268003

IUPAC6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC2(c3ccc(C(F)(F)F)cc3)CCCC2)NC(c2ncccn2)N1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-6-4-13(5-7-14)20(8-1-2-9-20)29-19(31)15-12-16(30)28-18(27-15)17-25-10-3-11-26-17/h3-7,10-11,15,18,27H,1-2,8-9,12H2,(H,28,30)(H,29,31)
InChIKeyHWGANDABQNJXBW-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.56
Rot. Bonds4

About 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide

6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268003) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide
PubChem CID139268003
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC2(c3ccc(C(F)(F)F)cc3)CCCC2)NC(c2ncccn2)N1
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-6-4-13(5-7-14)20(8-1-2-9-20)29-19(31)15-12-16(30)28-18(27-15)17-25-10-3-11-26-17/h3-7,10-11,15,18,27H,1-2,8-9,12H2,(H,28,30)(H,29,31)
InChIKeyHWGANDABQNJXBW-UHFFFAOYSA-N
XLogP2.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294
6-oxo-N-(2-phenylpropan-2-yl)-2-pyrimidin-2-yl-1H-pyrimidine-5-carboxamide
CID 44230946
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
US9815796, Example 260
CID 139268191
US10710967, Example 285
CID 155883501
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 649301
1-Benzyl-3-[1-(4-pyrimidin-2-yl-piperazine-1-carbonyl)-cyclohexyl]-urea
CID 650220
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 2546490
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide (CID 139268003) is 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide is O=C1CC(C(=O)NC2(c3ccc(C(F)(F)F)cc3)CCCC2)NC(c2ncccn2)N1.
What is the InChIKey of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide?
The InChIKey is HWGANDABQNJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)14-6-4-13(5-7-14)20(8-1-2-9-20)29-19(31)15-12-16(30)28-18(27-15)17-25-10-3-11-26-17/h3-7,10-11,15,18,27H,1-2,8-9,12H2,(H,28,30)(H,29,31).
What are the key properties of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).