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

C27H28N4O6 — CID 25004937

IUPAC1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H28N4O6/c1-16-20-8-9-24(22(20)7-6-21(16)27(35)36)31(14-25(32)33)13-18-11-23(30-15-29-18)26(34)28-12-17-4-3-5-19(10-17)37-2/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyCRNBYWJQWPVNAS-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.00
Rot. Bonds10

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

1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25004937) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25004937
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C27H28N4O6/c1-16-20-8-9-24(22(20)7-6-21(16)27(35)36)31(14-25(32)33)13-18-11-23(30-15-29-18)26(34)28-12-17-4-3-5-19(10-17)37-2/h3-7,10-11,15,24H,8-9,12-14H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyCRNBYWJQWPVNAS-UHFFFAOYSA-N
XLogP3.00
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25004937) is 1-[carboxymethyl-[[6-[(3-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COc1cccc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4c3ccc(C(=O)O)c4C)ncn2)c1.
What is the InChIKey of 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CRNBYWJQWPVNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-16-20-8-9-24(22(20)7-6-21(16)27(35)36)31(14-25(32)33)13-18-11-23(30-15-29-18)26(34)28-12-17-4-3-5-19(10-17)37-2/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-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25004937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).