2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H26N4O — CID 56919216

IUPAC2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCCNc1nc(C2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C16H26N4O/c1-21-11-10-18-16-13-6-8-17-9-7-14(13)19-15(20-16)12-4-2-3-5-12/h12,17H,2-11H2,1H3,(H,18,19,20)
InChIKeyREBCESGNTYBWQT-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.88
Rot. Bonds5

About 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56919216) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56919216
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCCNc1nc(C2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C16H26N4O/c1-21-11-10-18-16-13-6-8-17-9-7-14(13)19-15(20-16)12-4-2-3-5-12/h12,17H,2-11H2,1H3,(H,18,19,20)
InChIKeyREBCESGNTYBWQT-UHFFFAOYSA-N
XLogP1.88
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56919216) is 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is COCCNc1nc(C2CCCC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is REBCESGNTYBWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-21-11-10-18-16-13-6-8-17-9-7-14(13)19-15(20-16)12-4-2-3-5-12/h12,17H,2-11H2,1H3,(H,18,19,20).
What are the key properties of 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 290.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56919216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).