4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C16H20ClN5O — CID 56897514

IUPAC4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCOc3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C16H20ClN5O/c17-11-1-3-12(4-2-11)23-10-9-20-15-13-5-7-19-8-6-14(13)21-16(18)22-15/h1-4,19H,5-10H2,(H3,18,20,21,22)
InChIKeyHCWGJYBVNSJRGD-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.89
Rot. Bonds5

About 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56897514) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56897514
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCOc3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C16H20ClN5O/c17-11-1-3-12(4-2-11)23-10-9-20-15-13-5-7-19-8-6-14(13)21-16(18)22-15/h1-4,19H,5-10H2,(H3,18,20,21,22)
InChIKeyHCWGJYBVNSJRGD-UHFFFAOYSA-N
XLogP1.89
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56897514) is 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCCOc3ccc(Cl)cc3)n1)CCNCC2.
What is the InChIKey of 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is HCWGJYBVNSJRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-11-1-3-12(4-2-11)23-10-9-20-15-13-5-7-19-8-6-14(13)21-16(18)22-15/h1-4,19H,5-10H2,(H3,18,20,21,22).
What are the key properties of 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 333.82 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-chlorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56897514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).