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

C19H20F3N5O2 — CID 139268021

IUPACN-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1C(C)NC(=O)C1CC(=O)NC(c2ncccn2)N1
InChIInChI=1S/C19H20F3N5O2/c1-10-8-12(19(20,21)22)4-5-13(10)11(2)25-18(29)14-9-15(28)27-17(26-14)16-23-6-3-7-24-16/h3-8,11,14,17,26H,9H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyMHASMOSIFDHKEL-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.16
Rot. Bonds4

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

N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268021) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268021
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC NameN-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1C(C)NC(=O)C1CC(=O)NC(c2ncccn2)N1
InChIInChI=1S/C19H20F3N5O2/c1-10-8-12(19(20,21)22)4-5-13(10)11(2)25-18(29)14-9-15(28)27-17(26-14)16-23-6-3-7-24-16/h3-8,11,14,17,26H,9H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyMHASMOSIFDHKEL-UHFFFAOYSA-N
XLogP2.16
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
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
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxamide
CID 44433792
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
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
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447882
US9815796, Example 260
CID 139268191
US10710967, Example 215
CID 155883433
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268021) is N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is Cc1cc(C(F)(F)F)ccc1C(C)NC(=O)C1CC(=O)NC(c2ncccn2)N1.
What is the InChIKey of N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is MHASMOSIFDHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-10-8-12(19(20,21)22)4-5-13(10)11(2)25-18(29)14-9-15(28)27-17(26-14)16-23-6-3-7-24-16/h3-8,11,14,17,26H,9H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 407.40 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-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).