2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one

C13H17F3N4O — CID 56881052

IUPAC2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one
SMILESCC1CNC(=O)CCN1c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O/c1-9-8-18-11(21)4-7-20(9)12-17-6-3-10(19-12)2-5-13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,18,21)
InChIKeyKDOUCRVPEXHFFA-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.69
Rot. Bonds3

About 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one

2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one (PubChem CID 56881052) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one
PubChem CID56881052
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one
SMILESCC1CNC(=O)CCN1c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O/c1-9-8-18-11(21)4-7-20(9)12-17-6-3-10(19-12)2-5-13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,18,21)
InChIKeyKDOUCRVPEXHFFA-UHFFFAOYSA-N
XLogP1.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one (CID 56881052) is 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one is CC1CNC(=O)CCN1c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The InChIKey is KDOUCRVPEXHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-9-8-18-11(21)4-7-20(9)12-17-6-3-10(19-12)2-5-13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one?
2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one has a molecular weight of 302.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 56881052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).