[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone

C20H24N4O2 — CID 56899787

IUPAC[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCc2ncnc(NCCO)c2CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O2/c25-13-10-21-18-16-6-11-24(12-7-17(16)22-14-23-18)19(26)20(8-9-20)15-4-2-1-3-5-15/h1-5,14,25H,6-13H2,(H,21,22,23)
InChIKeySCTREMOBJLGMBH-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.54
Rot. Bonds5

About [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone

[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 56899787) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone
PubChem CID56899787
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCc2ncnc(NCCO)c2CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O2/c25-13-10-21-18-16-6-11-24(12-7-17(16)22-14-23-18)19(26)20(8-9-20)15-4-2-1-3-5-15/h1-5,14,25H,6-13H2,(H,21,22,23)
InChIKeySCTREMOBJLGMBH-UHFFFAOYSA-N
XLogP1.54
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone 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 [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone (CID 56899787) is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone is O=C(N1CCc2ncnc(NCCO)c2CC1)C1(c2ccccc2)CC1.
What is the InChIKey of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is SCTREMOBJLGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-13-10-21-18-16-6-11-24(12-7-17(16)22-14-23-18)19(26)20(8-9-20)15-4-2-1-3-5-15/h1-5,14,25H,6-13H2,(H,21,22,23).
What are the key properties of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone?
[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 352.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 56899787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).