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

C18H17ClF3N5O2 — CID 139268027

IUPACN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N5O2/c1-9(11-4-3-10(7-12(11)19)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28)
InChIKeyDZPMYKNADCDTJJ-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.50
Rot. Bonds4

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

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268027) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268027
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N5O2/c1-9(11-4-3-10(7-12(11)19)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28)
InChIKeyDZPMYKNADCDTJJ-UHFFFAOYSA-N
XLogP2.50
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.50
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
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxamide
CID 25097731
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
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2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407
(R)-3-amino-N-(3-(2,4-dichlorophenyl)-1-oxo-1-(4-(3-((2,2,2-trifluoroethylamino)methyl)pyridin-2-yl)piperazin-1-yl)propan-2-yl)propanamide
CID 44413005
CID 145993293
CID 145993293
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-2-oxo-1-(2-pyridinyl)-4-imidazolidinecarboxamide
CID 25098014
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 73672580
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-ethylpyrimidin-5-yl)ethyl]-6-fluoro-benzamide
CID 73673071
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-ethylpyrimidin-5-yl)ethyl]benzamide
CID 73673195
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-6-fluoro-benzamide
CID 73673433
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-6-oxo-1-pyrimidin-2-ylpiperidine-2-carboxamide
CID 89699424

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268027) is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is DZPMYKNADCDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-9(11-4-3-10(7-12(11)19)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).