1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H28N4O5 — CID 70306984

IUPAC1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H28N4O5/c1-16-4-3-5-18(10-16)12-28-26(34)23-11-19(29-15-30-23)13-31(14-25(32)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyAFRHRNDIPFYXIV-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.30
Rot. Bonds9

About 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 70306984) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID70306984
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H28N4O5/c1-16-4-3-5-18(10-16)12-28-26(34)23-11-19(29-15-30-23)13-31(14-25(32)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyAFRHRNDIPFYXIV-UHFFFAOYSA-N
XLogP3.30
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 70306984) is 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1.
What is the InChIKey of 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is AFRHRNDIPFYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16-4-3-5-18(10-16)12-28-26(34)23-11-19(29-15-30-23)13-31(14-25(32)33)24-9-8-20-17(2)21(27(35)36)6-7-22(20)24/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H,28,34)(H,32,33)(H,35,36).
What are the key properties of 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 70306984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).