N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide

C25H24ClN5O5 — CID 134823189

IUPACN-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide
SMILESO=C(NC1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O)C1CCOC1
InChIInChI=1S/C25H24ClN5O5/c26-18-3-1-16(2-4-18)14-31-24(33)21(29-23(32)17-9-11-34-15-17)13-27-25(31)28-19-5-7-20(8-6-19)36-22-10-12-35-30-22/h1-8,10,12,17,21H,9,11,13-15H2,(H,27,28)(H,29,32)
InChIKeyLRRLALRVVSDHIQ-UHFFFAOYSA-N
MW509.95 g/mol
LogP3.45
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide (PubChem CID 134823189) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide
PubChem CID134823189
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide
SMILESO=C(NC1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O)C1CCOC1
InChIInChI=1S/C25H24ClN5O5/c26-18-3-1-16(2-4-18)14-31-24(33)21(29-23(32)17-9-11-34-15-17)13-27-25(31)28-19-5-7-20(8-6-19)36-22-10-12-35-30-22/h1-8,10,12,17,21H,9,11,13-15H2,(H,27,28)(H,29,32)
InChIKeyLRRLALRVVSDHIQ-UHFFFAOYSA-N
XLogP3.45
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide (CID 134823189) is N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide is O=C(NC1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O)C1CCOC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide?
The InChIKey is LRRLALRVVSDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c26-18-3-1-16(2-4-18)14-31-24(33)21(29-23(32)17-9-11-34-15-17)13-27-25(31)28-19-5-7-20(8-6-19)36-22-10-12-35-30-22/h1-8,10,12,17,21H,9,11,13-15H2,(H,27,28)(H,29,32).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]oxolane-3-carboxamide is sourced from PubChem (CID 134823189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).