4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid

C26H25ClN4O4 — CID 134823323

IUPAC4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCC(C)C1CN=C(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O4/c1-16(2)22-14-29-26(31(24(22)32)15-17-3-5-18(27)6-4-17)30-19-7-9-20(10-8-19)35-21-11-12-28-23(13-21)25(33)34/h3-13,16,22H,14-15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyWMYIFYNDIFXDAL-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.31
Rot. Bonds7

About 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid

4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid (PubChem CID 134823323) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
PubChem CID134823323
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCC(C)C1CN=C(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O4/c1-16(2)22-14-29-26(31(24(22)32)15-17-3-5-18(27)6-4-17)30-19-7-9-20(10-8-19)35-21-11-12-28-23(13-21)25(33)34/h3-13,16,22H,14-15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyWMYIFYNDIFXDAL-UHFFFAOYSA-N
XLogP5.31
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 134823250
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392
2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]acetic acid
CID 134823307
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxylate
CID 134823260
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
1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide
CID 134823349
6-[4-[[1-[(4-chlorophenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxo-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 134823271
ethyl 1-[(4-chlorophenyl)methyl]-2-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 134823161
6-[4-[[1-[(4-chlorophenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxo-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 134823270
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
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
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 118685869

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid (CID 134823323) is 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid is CC(C)C1CN=C(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is WMYIFYNDIFXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-16(2)22-14-29-26(31(24(22)32)15-17-3-5-18(27)6-4-17)30-19-7-9-20(10-8-19)35-21-11-12-28-23(13-21)25(33)34/h3-13,16,22H,14-15H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 492.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 134823323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).