2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

C27H32N4O4 — CID 124957678

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C27H32N4O4/c1-30(19-9-5-4-6-10-19)15-7-11-23-22(26(32)33)18-28-27(29-23)31-16-8-12-24(31)21-14-13-20(34-2)17-25(21)35-3/h4-6,9-10,13-14,17-18,24H,7-8,11-12,15-16H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyGANHCDBPEZFFPB-DEOSSOPVSA-N
MW476.58 g/mol
LogP4.60
Rot. Bonds10

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (PubChem CID 124957678) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
PubChem CID124957678
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C27H32N4O4/c1-30(19-9-5-4-6-10-19)15-7-11-23-22(26(32)33)18-28-27(29-23)31-16-8-12-24(31)21-14-13-20(34-2)17-25(21)35-3/h4-6,9-10,13-14,17-18,24H,7-8,11-12,15-16H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyGANHCDBPEZFFPB-DEOSSOPVSA-N
XLogP4.60
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161723
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 51671873
6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 133345289
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 110165928
2-[2-(2-phenylethyl)piperidin-1-yl]-4-(3-phenylpropyl)pyrimidine-5-carboxylic acid
CID 110161719
(2S)-2-(2,4-dimethoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 92800271
(2R)-2-(2,4-dimethoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 92800272

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (CID 124957678) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The InChIKey is GANHCDBPEZFFPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-30(19-9-5-4-6-10-19)15-7-11-23-22(26(32)33)18-28-27(29-23)31-16-8-12-24(31)21-14-13-20(34-2)17-25(21)35-3/h4-6,9-10,13-14,17-18,24H,7-8,11-12,15-16H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 124957678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).