2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one

C18H18ClN5O — CID 142964039

IUPAC2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC/N=C\C=C/C=C)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C18H18ClN5O/c1-2-3-4-8-21-12-22-17-15(11-20)18(25)24-16(23-17)10-13-6-5-7-14(19)9-13/h2-9,11,20H,1,10,12H2,(H2,22,23,24,25)/b4-3-,20-11+,21-8-
InChIKeyYHMARTAOPCGBQW-QCKXQVOKSA-N
MW355.83 g/mol
LogP3.19
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one

2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one (PubChem CID 142964039) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one
PubChem CID142964039
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC/N=C\C=C/C=C)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C18H18ClN5O/c1-2-3-4-8-21-12-22-17-15(11-20)18(25)24-16(23-17)10-13-6-5-7-14(19)9-13/h2-9,11,20H,1,10,12H2,(H2,22,23,24,25)/b4-3-,20-11+,21-8-
InChIKeyYHMARTAOPCGBQW-QCKXQVOKSA-N
XLogP3.19
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-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-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one (CID 142964039) is 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC/N=C\C=C/C=C)nc(Cc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one?
The InChIKey is YHMARTAOPCGBQW-QCKXQVOKSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-2-3-4-8-21-12-22-17-15(11-20)18(25)24-16(23-17)10-13-6-5-7-14(19)9-13/h2-9,11,20H,1,10,12H2,(H2,22,23,24,25)/b4-3-,20-11+,21-8-.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one?
2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one has a molecular weight of 355.83 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-[[(Z)-[(2Z)-penta-2,4-dienylidene]amino]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 142964039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).