4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

C26H28N4O5 — CID 71123268

IUPAC4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C26H28N4O5/c1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyWUZSOPXMOIKION-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.01
Rot. Bonds11

About 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (PubChem CID 71123268) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
PubChem CID71123268
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C26H28N4O5/c1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyWUZSOPXMOIKION-UHFFFAOYSA-N
XLogP3.01
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (CID 71123268) is 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is COc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The InChIKey is WUZSOPXMOIKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 71123268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).