N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide

C24H34N6O2 — CID 136504694

IUPACN-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)N[C@@H](C)C3=CC=CCC3)C2)[nH]c1=O
InChIInChI=1S/C24H34N6O2/c1-15(25)20-22(27-19-11-7-4-8-12-19)28-21(29-23(20)31)18-13-30(14-18)24(32)26-16(2)17-9-5-3-6-10-17/h3,5,9,16,18-19,25H,4,6-8,10-14H2,1-2H3,(H,26,32)(H2,27,28,29,31)/b25-15+/t16-/m0/s1
InChIKeyQBVCBWKJCKGSLZ-JZCUADNKSA-N
MW438.58 g/mol
LogP3.68
Rot. Bonds6

About N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide

N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide (PubChem CID 136504694) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide
PubChem CID136504694
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC NameN-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)N[C@@H](C)C3=CC=CCC3)C2)[nH]c1=O
InChIInChI=1S/C24H34N6O2/c1-15(25)20-22(27-19-11-7-4-8-12-19)28-21(29-23(20)31)18-13-30(14-18)24(32)26-16(2)17-9-5-3-6-10-17/h3,5,9,16,18-19,25H,4,6-8,10-14H2,1-2H3,(H,26,32)(H2,27,28,29,31)/b25-15+/t16-/m0/s1
InChIKeyQBVCBWKJCKGSLZ-JZCUADNKSA-N
XLogP3.68
TPSA113.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide 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 N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide (CID 136504694) is N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide is [H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)N[C@@H](C)C3=CC=CCC3)C2)[nH]c1=O.
What is the InChIKey of N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide?
The InChIKey is QBVCBWKJCKGSLZ-JZCUADNKSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-15(25)20-22(27-19-11-7-4-8-12-19)28-21(29-23(20)31)18-13-30(14-18)24(32)26-16(2)17-9-5-3-6-10-17/h3,5,9,16,18-19,25H,4,6-8,10-14H2,1-2H3,(H,26,32)(H2,27,28,29,31)/b25-15+/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide?
N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxamide is sourced from PubChem (CID 136504694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).