2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane

C17H23ClN4O — CID 142863705

IUPAC2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane
SMILESCC.[H]/N=C/c1c(NCCC)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H17ClN4O.C2H6/c1-2-6-18-14-12(9-17)15(21)20-13(19-14)8-10-4-3-5-11(16)7-10;1-2/h3-5,7,9,17H,2,6,8H2,1H3,(H2,18,19,20,21);1-2H3/b17-9+;
InChIKeyZABVVWHGSSKXAM-WWIHJBQESA-N
MW334.85 g/mol
LogP3.86
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane

2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane (PubChem CID 142863705) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane
PubChem CID142863705
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane
SMILESCC.[H]/N=C/c1c(NCCC)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H17ClN4O.C2H6/c1-2-6-18-14-12(9-17)15(21)20-13(19-14)8-10-4-3-5-11(16)7-10;1-2/h3-5,7,9,17H,2,6,8H2,1H3,(H2,18,19,20,21);1-2H3/b17-9+;
InChIKeyZABVVWHGSSKXAM-WWIHJBQESA-N
XLogP3.86
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane (CID 142863705) is 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane is CC.[H]/N=C/c1c(NCCC)nc(Cc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane?
The InChIKey is ZABVVWHGSSKXAM-WWIHJBQESA-N. The full InChI is InChI=1S/C15H17ClN4O.C2H6/c1-2-6-18-14-12(9-17)15(21)20-13(19-14)8-10-4-3-5-11(16)7-10;1-2/h3-5,7,9,17H,2,6,8H2,1H3,(H2,18,19,20,21);1-2H3/b17-9+;.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane?
2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane has a molecular weight of 334.85 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-methanimidoyl-4-(propylamino)-1H-pyrimidin-6-one;ethane is sourced from PubChem (CID 142863705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).