N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H31N5 — CID 56883601

IUPACN-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(CCCN1CCCCCC1)c1ncnc2c1CCNCC2
InChIInChI=1S/C18H31N5/c1-22(11-6-14-23-12-4-2-3-5-13-23)18-16-7-9-19-10-8-17(16)20-15-21-18/h15,19H,2-14H2,1H3
InChIKeyQWGYNEFFYBRPRT-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.87
Rot. Bonds5

About N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56883601) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56883601
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(CCCN1CCCCCC1)c1ncnc2c1CCNCC2
InChIInChI=1S/C18H31N5/c1-22(11-6-14-23-12-4-2-3-5-13-23)18-16-7-9-19-10-8-17(16)20-15-21-18/h15,19H,2-14H2,1H3
InChIKeyQWGYNEFFYBRPRT-UHFFFAOYSA-N
XLogP1.87
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56883601) is N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(CCCN1CCCCCC1)c1ncnc2c1CCNCC2.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is QWGYNEFFYBRPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-22(11-6-14-23-12-4-2-3-5-13-23)18-16-7-9-19-10-8-17(16)20-15-21-18/h15,19H,2-14H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 317.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56883601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).