4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

C26H23ClN6O4 — CID 118685869

IUPAC4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCCC(=O)Nc1cnc(Nc2ccc(Oc3ccnc(C(N)=O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H23ClN6O4/c1-2-23(34)32-22-14-30-26(33(25(22)36)15-16-3-5-17(27)6-4-16)31-18-7-9-19(10-8-18)37-20-11-12-29-21(13-20)24(28)35/h3-14H,2,15H2,1H3,(H2,28,35)(H,30,31)(H,32,34)
InChIKeyHMMCMXDGSWZKRO-UHFFFAOYSA-N
MW518.96 g/mol
LogP4.32
Rot. Bonds9

About 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 118685869) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
PubChem CID118685869
Molecular FormulaC26H23ClN6O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Name4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCCC(=O)Nc1cnc(Nc2ccc(Oc3ccnc(C(N)=O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H23ClN6O4/c1-2-23(34)32-22-14-30-26(33(25(22)36)15-16-3-5-17(27)6-4-16)31-18-7-9-19(10-8-18)37-20-11-12-29-21(13-20)24(28)35/h3-14H,2,15H2,1H3,(H2,28,35)(H,30,31)(H,32,34)
InChIKeyHMMCMXDGSWZKRO-UHFFFAOYSA-N
XLogP4.32
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 130279147
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
N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide
CID 118579697
N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide
CID 118685882
methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
CID 160775736
N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]piperidine-4-carboxamide
CID 118686067
5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 146875252
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 118945672
tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate
CID 118686121
6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 159902244
4-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 134823250
3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
CID 158038231

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (CID 118685869) is 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is CCC(=O)Nc1cnc(Nc2ccc(Oc3ccnc(C(N)=O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is HMMCMXDGSWZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-2-23(34)32-22-14-30-26(33(25(22)36)15-16-3-5-17(27)6-4-16)31-18-7-9-19(10-8-18)37-20-11-12-29-21(13-20)24(28)35/h3-14H,2,15H2,1H3,(H2,28,35)(H,30,31)(H,32,34).
What are the key properties of 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 518.96 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 118685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).