N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide

C13H11ClN4O3 — CID 6884298

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN4O3/c1-18-11(19)6-10(16-13(18)21)12(20)17-15-7-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,21)(H,17,20)/b15-7+
InChIKeyXDIYBDFYBOJJEN-VIZOYTHASA-N
MW306.71 g/mol
LogP0.49
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 6884298) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID6884298
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN4O3/c1-18-11(19)6-10(16-13(18)21)12(20)17-15-7-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,21)(H,17,20)/b15-7+
InChIKeyXDIYBDFYBOJJEN-VIZOYTHASA-N
XLogP0.49
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 6884298) is N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide is Cn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is XDIYBDFYBOJJEN-VIZOYTHASA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-18-11(19)6-10(16-13(18)21)12(20)17-15-7-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,21)(H,17,20)/b15-7+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 306.71 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 6884298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).