2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C11H15ClN4 — CID 117102212

IUPAC2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESClc1nc2c(c(NC3CC3)n1)CCNCC2
InChIInChI=1S/C11H15ClN4/c12-11-15-9-4-6-13-5-3-8(9)10(16-11)14-7-1-2-7/h7,13H,1-6H2,(H,14,15,16)
InChIKeyMADRGGANHVVILI-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.39
Rot. Bonds2

About 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102212) has the molecular formula C11H15ClN4 and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102212
Molecular FormulaC11H15ClN4
Molecular Weight238.72 g/mol
Exact Mass238.10
IUPAC Name2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESClc1nc2c(c(NC3CC3)n1)CCNCC2
InChIInChI=1S/C11H15ClN4/c12-11-15-9-4-6-13-5-3-8(9)10(16-11)14-7-1-2-7/h7,13H,1-6H2,(H,14,15,16)
InChIKeyMADRGGANHVVILI-UHFFFAOYSA-N
XLogP1.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102212) is 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Clc1nc2c(c(NC3CC3)n1)CCNCC2.
What is the InChIKey of 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is MADRGGANHVVILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4/c12-11-15-9-4-6-13-5-3-8(9)10(16-11)14-7-1-2-7/h7,13H,1-6H2,(H,14,15,16).
What are the key properties of 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 238.72 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).