2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C16H27N5O2 — CID 56914759

IUPAC2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(NCC3CCOC3)n1)CCNCC2
InChIInChI=1S/C16H27N5O2/c1-22-9-7-18-16-20-14-3-6-17-5-2-13(14)15(21-16)19-10-12-4-8-23-11-12/h12,17H,2-11H2,1H3,(H2,18,19,20,21)
InChIKeyDZMJWZULTAVQRH-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.67
Rot. Bonds7

About 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56914759) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56914759
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(NCC3CCOC3)n1)CCNCC2
InChIInChI=1S/C16H27N5O2/c1-22-9-7-18-16-20-14-3-6-17-5-2-13(14)15(21-16)19-10-12-4-8-23-11-12/h12,17H,2-11H2,1H3,(H2,18,19,20,21)
InChIKeyDZMJWZULTAVQRH-UHFFFAOYSA-N
XLogP0.67
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56914759) is 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is COCCNc1nc2c(c(NCC3CCOC3)n1)CCNCC2.
What is the InChIKey of 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is DZMJWZULTAVQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-22-9-7-18-16-20-14-3-6-17-5-2-13(14)15(21-16)19-10-12-4-8-23-11-12/h12,17H,2-11H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 321.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-4-N-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56914759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).