4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one

C13H19ClN6O — CID 102891441

IUPAC4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc(Cl)nc(N3CCCC3)n2)CC1=O
InChIInChI=1S/C13H19ClN6O/c1-18-5-4-8-20(9-10(18)21)13-16-11(14)15-12(17-13)19-6-2-3-7-19/h2-9H2,1H3
InChIKeyQASWDFOAGCOIRQ-UHFFFAOYSA-N
MW310.79 g/mol
LogP0.79
Rot. Bonds2

About 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one

4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891441) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891441
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc(Cl)nc(N3CCCC3)n2)CC1=O
InChIInChI=1S/C13H19ClN6O/c1-18-5-4-8-20(9-10(18)21)13-16-11(14)15-12(17-13)19-6-2-3-7-19/h2-9H2,1H3
InChIKeyQASWDFOAGCOIRQ-UHFFFAOYSA-N
XLogP0.79
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one (CID 102891441) is 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2nc(Cl)nc(N3CCCC3)n2)CC1=O.
What is the InChIKey of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is QASWDFOAGCOIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-18-5-4-8-20(9-10(18)21)13-16-11(14)15-12(17-13)19-6-2-3-7-19/h2-9H2,1H3.
What are the key properties of 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one?
4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 310.79 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).