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

C19H19F4N5O2 — CID 139268013

IUPACN-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N5O2/c1-18(2,10-4-5-11(12(20)8-10)19(21,22)23)28-17(30)13-9-14(29)27-16(26-13)15-24-6-3-7-25-15/h3-8,13,16,26H,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyPLOBKNRSUMTRQZ-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.16
Rot. Bonds4

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

N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268013) has the molecular formula C19H19F4N5O2 and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268013
Molecular FormulaC19H19F4N5O2
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC NameN-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N5O2/c1-18(2,10-4-5-11(12(20)8-10)19(21,22)23)28-17(30)13-9-14(29)27-16(26-13)15-24-6-3-7-25-15/h3-8,13,16,26H,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyPLOBKNRSUMTRQZ-UHFFFAOYSA-N
XLogP2.16
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.16
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
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
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(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
N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
CID 132022014
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268013) is N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is PLOBKNRSUMTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N5O2/c1-18(2,10-4-5-11(12(20)8-10)19(21,22)23)28-17(30)13-9-14(29)27-16(26-13)15-24-6-3-7-25-15/h3-8,13,16,26H,9H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).