2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C24H28N4O — CID 134788875

IUPAC2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccn2C)CC3)cc1
InChIInChI=1S/C24H28N4O/c1-27-13-3-4-19(27)16-28-14-11-21-22(12-15-28)25-24(18-5-6-18)26-23(21)17-7-9-20(29-2)10-8-17/h3-4,7-10,13,18H,5-6,11-12,14-16H2,1-2H3
InChIKeyKYSIIQNIGDBXGA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.97
Rot. Bonds5

About 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134788875) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134788875
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccn2C)CC3)cc1
InChIInChI=1S/C24H28N4O/c1-27-13-3-4-19(27)16-28-14-11-21-22(12-15-28)25-24(18-5-6-18)26-23(21)17-7-9-20(29-2)10-8-17/h3-4,7-10,13,18H,5-6,11-12,14-16H2,1-2H3
InChIKeyKYSIIQNIGDBXGA-UHFFFAOYSA-N
XLogP3.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134788875) is 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccn2C)CC3)cc1.
What is the InChIKey of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is KYSIIQNIGDBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-27-13-3-4-19(27)16-28-14-11-21-22(12-15-28)25-24(18-5-6-18)26-23(21)17-7-9-20(29-2)10-8-17/h3-4,7-10,13,18H,5-6,11-12,14-16H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 388.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134788875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).