2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one

C21H17ClN4O3 — CID 135958505

IUPAC2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-12-11-18(28)24-21(23-12)19(20(29)15-3-7-16(22)8-4-15)26-25-17-9-5-14(6-10-17)13(2)27/h3-11,25H,1-2H3,(H,23,24,28)/b26-19-
InChIKeyVDKCIVPJCVGCPN-XHPQRKPJSA-N
MW408.85 g/mol
LogP3.63
Rot. Bonds6

About 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one

2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135958505) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135958505
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-12-11-18(28)24-21(23-12)19(20(29)15-3-7-16(22)8-4-15)26-25-17-9-5-14(6-10-17)13(2)27/h3-11,25H,1-2H3,(H,23,24,28)/b26-19-
InChIKeyVDKCIVPJCVGCPN-XHPQRKPJSA-N
XLogP3.63
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one (CID 135958505) is 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one is CC(=O)c1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VDKCIVPJCVGCPN-XHPQRKPJSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-12-11-18(28)24-21(23-12)19(20(29)15-3-7-16(22)8-4-15)26-25-17-9-5-14(6-10-17)13(2)27/h3-11,25H,1-2H3,(H,23,24,28)/b26-19-.
What are the key properties of 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 408.85 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135958505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).