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

C25H26N4O6 — CID 25007859

IUPAC4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)Cc2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C25H26N4O6/c1-16-8-18(6-7-21(16)25(33)34)12-29(14-22(30)31)13-19-11-26-15-28-23(19)24(32)27-10-17-4-3-5-20(9-17)35-2/h3-9,11,15H,10,12-14H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)
InChIKeyGDSRRBNPXBUTCX-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.51
Rot. Bonds11

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

4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 25007859) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
PubChem CID25007859
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)Cc2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C25H26N4O6/c1-16-8-18(6-7-21(16)25(33)34)12-29(14-22(30)31)13-19-11-26-15-28-23(19)24(32)27-10-17-4-3-5-20(9-17)35-2/h3-9,11,15H,10,12-14H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)
InChIKeyGDSRRBNPXBUTCX-UHFFFAOYSA-N
XLogP2.51
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid (CID 25007859) is 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid is COc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)Cc2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is GDSRRBNPXBUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-16-8-18(6-7-21(16)25(33)34)12-29(14-22(30)31)13-19-11-26-15-28-23(19)24(32)27-10-17-4-3-5-20(9-17)35-2/h3-9,11,15H,10,12-14H2,1-2H3,(H,27,32)(H,30,31)(H,33,34).
What are the key properties of 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid?
4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 478.51 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 25007859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).