[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

C20H26N4O — CID 25070913

IUPAC[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1
InChIInChI=1S/C20H26N4O/c25-14-16-8-11-24(13-16)20-17-6-9-21-10-7-18(17)22-19(23-20)12-15-4-2-1-3-5-15/h1-5,16,21,25H,6-14H2
InChIKeyAPFSXXKJNWDWMS-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.57
Rot. Bonds4

About [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 25070913) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID25070913
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1
InChIInChI=1S/C20H26N4O/c25-14-16-8-11-24(13-16)20-17-6-9-21-10-7-18(17)22-19(23-20)12-15-4-2-1-3-5-15/h1-5,16,21,25H,6-14H2
InChIKeyAPFSXXKJNWDWMS-UHFFFAOYSA-N
XLogP1.57
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol (CID 25070913) is [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol is OCC1CCN(c2nc(Cc3ccccc3)nc3c2CCNCC3)C1.
What is the InChIKey of [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is APFSXXKJNWDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-14-16-8-11-24(13-16)20-17-6-9-21-10-7-18(17)22-19(23-20)12-15-4-2-1-3-5-15/h1-5,16,21,25H,6-14H2.
What are the key properties of [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol?
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 338.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 25070913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).