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

C21H22F3N5O2 — CID 139268602

IUPAC6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-10,12,15,18,28H,7-8,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyMGWWBHZVCCDJPO-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.42
Rot. Bonds5

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

6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268602) 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-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268602
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-10,12,15,18,28H,7-8,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyMGWWBHZVCCDJPO-UHFFFAOYSA-N
XLogP2.42
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.42
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
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
US9815796, Example 260
CID 139268191
US10710967, Example 215
CID 155883433
US10710967, Example 285
CID 155883501
4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 2477746
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyrimidin-2-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 10414966
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268602) is 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide is CC(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is MGWWBHZVCCDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-10,12,15,18,28H,7-8,11H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 2.42, 5 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-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).