4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one

C18H19F3N4O2 — CID 135859874

IUPAC4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one
SMILESCc1c(C(F)(F)F)nc(-c2cccc(CN3CCCNC(=O)C3)c2)[nH]c1=O
InChIInChI=1S/C18H19F3N4O2/c1-11-15(18(19,20)21)23-16(24-17(11)27)13-5-2-4-12(8-13)9-25-7-3-6-22-14(26)10-25/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyHWXIZDJLTUAWOH-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.09
Rot. Bonds3

About 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one

4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 135859874) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one
PubChem CID135859874
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one
SMILESCc1c(C(F)(F)F)nc(-c2cccc(CN3CCCNC(=O)C3)c2)[nH]c1=O
InChIInChI=1S/C18H19F3N4O2/c1-11-15(18(19,20)21)23-16(24-17(11)27)13-5-2-4-12(8-13)9-25-7-3-6-22-14(26)10-25/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyHWXIZDJLTUAWOH-UHFFFAOYSA-N
XLogP2.09
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
2-[5-Amino-2-(3,5-difluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002900
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
CID 54698317
2,2,2-Trifluoro-N-{6-oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-acetamide
CID 9983109
US10829487, Example I-10
CID 138750568
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-110
CID 138750607
US10829487, Example I-155
CID 138750610
US10829487, Example I-29
CID 138750774

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one (CID 135859874) is 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one is Cc1c(C(F)(F)F)nc(-c2cccc(CN3CCCNC(=O)C3)c2)[nH]c1=O.
What is the InChIKey of 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is HWXIZDJLTUAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-15(18(19,20)21)23-16(24-17(11)27)13-5-2-4-12(8-13)9-25-7-3-6-22-14(26)10-25/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one?
4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 380.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 135859874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).