1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide

C24H22ClN5O4 — CID 134823347

IUPAC1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide
SMILESC=CCNC(=O)C1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H22ClN5O4/c1-2-12-26-22(31)20-14-27-24(30(23(20)32)15-16-3-5-17(25)6-4-16)28-18-7-9-19(10-8-18)34-21-11-13-33-29-21/h2-11,13,20H,1,12,14-15H2,(H,26,31)(H,27,28)
InChIKeyPFPXVLXAVWBOOQ-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.85
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide

1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 134823347) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide
PubChem CID134823347
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide
SMILESC=CCNC(=O)C1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H22ClN5O4/c1-2-12-26-22(31)20-14-27-24(30(23(20)32)15-16-3-5-17(25)6-4-16)28-18-7-9-19(10-8-18)34-21-11-13-33-29-21/h2-11,13,20H,1,12,14-15H2,(H,26,31)(H,27,28)
InChIKeyPFPXVLXAVWBOOQ-UHFFFAOYSA-N
XLogP3.85
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide (CID 134823347) is 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide is C=CCNC(=O)C1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is PFPXVLXAVWBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-2-12-26-22(31)20-14-27-24(30(23(20)32)15-16-3-5-17(25)6-4-16)28-18-7-9-19(10-8-18)34-21-11-13-33-29-21/h2-11,13,20H,1,12,14-15H2,(H,26,31)(H,27,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 479.92 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-prop-2-enyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 134823347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).