5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one

C21H26Cl2N4O — CID 152995193

IUPAC5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCC1CCC1
InChIInChI=1S/C21H26Cl2N4O/c22-17-10-9-15(11-18(17)23)13-25-21-26-19(12-24)16(20(28)27-21)8-3-1-2-5-14-6-4-7-14/h9-12,14,24H,1-8,13H2,(H2,25,26,27,28)/b24-12+
InChIKeyUXBJAZORQKMLAO-WYMPLXKRSA-N
MW421.37 g/mol
LogP5.59
Rot. Bonds10

About 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one

5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 152995193) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID152995193
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC Name5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCC1CCC1
InChIInChI=1S/C21H26Cl2N4O/c22-17-10-9-15(11-18(17)23)13-25-21-26-19(12-24)16(20(28)27-21)8-3-1-2-5-14-6-4-7-14/h9-12,14,24H,1-8,13H2,(H2,25,26,27,28)/b24-12+
InChIKeyUXBJAZORQKMLAO-WYMPLXKRSA-N
XLogP5.59
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one (CID 152995193) is 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCCC1CCC1.
What is the InChIKey of 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is UXBJAZORQKMLAO-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c22-17-10-9-15(11-18(17)23)13-25-21-26-19(12-24)16(20(28)27-21)8-3-1-2-5-14-6-4-7-14/h9-12,14,24H,1-8,13H2,(H2,25,26,27,28)/b24-12+.
What are the key properties of 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one?
5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 421.37 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 152995193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).