2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C24H28N4O — CID 135882206

IUPAC2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCC(c1ccccn1)N(C)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCCC3)c1
InChIInChI=1S/C24H28N4O/c1-17(21-12-6-7-14-25-21)28(2)16-18-9-8-10-19(15-18)23-26-22-13-5-3-4-11-20(22)24(29)27-23/h6-10,12,14-15,17H,3-5,11,13,16H2,1-2H3,(H,26,27,29)
InChIKeyJNNTYILSLMFTMS-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.29
Rot. Bonds5

About 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135882206) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135882206
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCC(c1ccccn1)N(C)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCCC3)c1
InChIInChI=1S/C24H28N4O/c1-17(21-12-6-7-14-25-21)28(2)16-18-9-8-10-19(15-18)23-26-22-13-5-3-4-11-20(22)24(29)27-23/h6-10,12,14-15,17H,3-5,11,13,16H2,1-2H3,(H,26,27,29)
InChIKeyJNNTYILSLMFTMS-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one 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 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135882206) is 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CC(c1ccccn1)N(C)Cc1cccc(-c2nc3c(c(=O)[nH]2)CCCCC3)c1.
What is the InChIKey of 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is JNNTYILSLMFTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17(21-12-6-7-14-25-21)28(2)16-18-9-8-10-19(15-18)23-26-22-13-5-3-4-11-20(22)24(29)27-23/h6-10,12,14-15,17H,3-5,11,13,16H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 388.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135882206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).