N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H23ClN6O — CID 56883844

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCn3cc(Cl)cn3)n1)CCNCC2
InChIInChI=1S/C16H23ClN6O/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-7-8-23-10-12(17)9-20-23/h9-10,18H,2-8,11H2,1H3,(H,19,21,22)
InChIKeyVKHIZSAEZPJMAO-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.66
Rot. Bonds7

About N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56883844) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56883844
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCn3cc(Cl)cn3)n1)CCNCC2
InChIInChI=1S/C16H23ClN6O/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-7-8-23-10-12(17)9-20-23/h9-10,18H,2-8,11H2,1H3,(H,19,21,22)
InChIKeyVKHIZSAEZPJMAO-UHFFFAOYSA-N
XLogP1.66
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56883844) is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NCCn3cc(Cl)cn3)n1)CCNCC2.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is VKHIZSAEZPJMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-7-8-23-10-12(17)9-20-23/h9-10,18H,2-8,11H2,1H3,(H,19,21,22).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 350.85 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56883844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).