4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one

C11H12ClF3N4O — CID 102891489

IUPAC4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1=O
InChIInChI=1S/C11H12ClF3N4O/c1-18-3-2-4-19(6-9(18)20)8-5-7(11(13,14)15)16-10(12)17-8/h5H,2-4,6H2,1H3
InChIKeyMRBHRPNYJYPWSM-UHFFFAOYSA-N
MW308.69 g/mol
LogP1.82
Rot. Bonds1

About 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one

4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102891489) has the molecular formula C11H12ClF3N4O and a molecular weight of 308.69 g/mol. Its IUPAC name is 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID102891489
Molecular FormulaC11H12ClF3N4O
Molecular Weight308.69 g/mol
Exact Mass308.07
IUPAC Name4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1=O
InChIInChI=1S/C11H12ClF3N4O/c1-18-3-2-4-19(6-9(18)20)8-5-7(11(13,14)15)16-10(12)17-8/h5H,2-4,6H2,1H3
InChIKeyMRBHRPNYJYPWSM-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (CID 102891489) is 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1=O.
What is the InChIKey of 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is MRBHRPNYJYPWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O/c1-18-3-2-4-19(6-9(18)20)8-5-7(11(13,14)15)16-10(12)17-8/h5H,2-4,6H2,1H3.
What are the key properties of 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 308.69 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).