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

C18H18F3N5O2 — CID 139268011

IUPAC6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5O2/c1-10(11-4-2-5-12(8-11)18(19,20)21)24-17(28)13-9-14(27)26-16(25-13)15-22-6-3-7-23-15/h2-8,10,13,16,25H,9H2,1H3,(H,24,28)(H,26,27)/t10-,13?,16?/m1/s1
InChIKeyJDIDSVFZKNTORR-NBZBQWRSSA-N
MW393.37 g/mol
LogP1.85
Rot. Bonds4

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

6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268011) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268011
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5O2/c1-10(11-4-2-5-12(8-11)18(19,20)21)24-17(28)13-9-14(27)26-16(25-13)15-22-6-3-7-23-15/h2-8,10,13,16,25H,9H2,1H3,(H,24,28)(H,26,27)/t10-,13?,16?/m1/s1
InChIKeyJDIDSVFZKNTORR-NBZBQWRSSA-N
XLogP1.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.85
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
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(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxamide
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N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
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CID 16275811
6-oxo-N-(2-phenylpropan-2-yl)-2-pyrimidin-2-yl-1H-pyrimidine-5-carboxamide
CID 44230946
3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
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3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231552
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-3-(trifluoromethyl)benzamide
CID 46886052
(S)-N-ethyl-4-fluoro-3-methyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886053
(S)-N-ethyl-2-fluoro-5-methyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886054
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268011) is 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is JDIDSVFZKNTORR-NBZBQWRSSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10(11-4-2-5-12(8-11)18(19,20)21)24-17(28)13-9-14(27)26-16(25-13)15-22-6-3-7-23-15/h2-8,10,13,16,25H,9H2,1H3,(H,24,28)(H,26,27)/t10-,13?,16?/m1/s1.
What are the key properties of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 1.85, 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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).