4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid

C25H25FN4O5 — CID 25004940

IUPAC4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C25H25FN4O5/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17/h3-9,14H,10-13H2,1-2H3,(H,27,33)(H,31,32)(H,34,35)
InChIKeyGCPVHWZYSHZJOC-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.95
Rot. Bonds10

About 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid

4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 25004940) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid
PubChem CID25004940
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C25H25FN4O5/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17/h3-9,14H,10-13H2,1-2H3,(H,27,33)(H,31,32)(H,34,35)
InChIKeyGCPVHWZYSHZJOC-UHFFFAOYSA-N
XLogP2.95
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid (CID 25004940) is 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.
What is the InChIKey of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is GCPVHWZYSHZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17/h3-9,14H,10-13H2,1-2H3,(H,27,33)(H,31,32)(H,34,35).
What are the key properties of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid?
4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 480.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 25004940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).