2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C21H30N4O — CID 56885479

IUPAC2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC1=CCN(c2nc(CC3CC3)nc3c2CCN(C2CCOCC2)CC3)C1
InChIInChI=1S/C21H30N4O/c1-2-10-25(9-1)21-18-5-11-24(17-7-13-26-14-8-17)12-6-19(18)22-20(23-21)15-16-3-4-16/h1-2,16-17H,3-15H2
InChIKeyGGWWFBOXUYMQGN-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.38
Rot. Bonds4

About 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56885479) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56885479
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC1=CCN(c2nc(CC3CC3)nc3c2CCN(C2CCOCC2)CC3)C1
InChIInChI=1S/C21H30N4O/c1-2-10-25(9-1)21-18-5-11-24(17-7-13-26-14-8-17)12-6-19(18)22-20(23-21)15-16-3-4-16/h1-2,16-17H,3-15H2
InChIKeyGGWWFBOXUYMQGN-UHFFFAOYSA-N
XLogP2.38
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56885479) is 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is C1=CCN(c2nc(CC3CC3)nc3c2CCN(C2CCOCC2)CC3)C1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is GGWWFBOXUYMQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-2-10-25(9-1)21-18-5-11-24(17-7-13-26-14-8-17)12-6-19(18)22-20(23-21)15-16-3-4-16/h1-2,16-17H,3-15H2.
What are the key properties of 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 354.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56885479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).