5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine

C12H20ClN5 — CID 80766486

IUPAC5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(N2CCCN(C)CC2)n1
InChIInChI=1S/C12H20ClN5/c1-3-14-12-15-9-10(13)11(16-12)18-6-4-5-17(2)7-8-18/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBRQJIUZUHRZOPM-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.70
Rot. Bonds3

About 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine

5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (PubChem CID 80766486) has the molecular formula C12H20ClN5 and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
PubChem CID80766486
Molecular FormulaC12H20ClN5
Molecular Weight269.78 g/mol
Exact Mass269.14
IUPAC Name5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(N2CCCN(C)CC2)n1
InChIInChI=1S/C12H20ClN5/c1-3-14-12-15-9-10(13)11(16-12)18-6-4-5-17(2)7-8-18/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBRQJIUZUHRZOPM-UHFFFAOYSA-N
XLogP1.70
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine (CID 80766486) is 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is CCNc1ncc(Cl)c(N2CCCN(C)CC2)n1.
What is the InChIKey of 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The InChIKey is BRQJIUZUHRZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5/c1-3-14-12-15-9-10(13)11(16-12)18-6-4-5-17(2)7-8-18/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine has a molecular weight of 269.78 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 80766486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).