2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C18H21ClN4O4 — CID 175030468

IUPAC2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNC2CC(CO)N(c3ncc(C(=O)O)cn3)C2)cc1Cl
InChIInChI=1S/C18H21ClN4O4/c1-27-16-3-2-11(4-15(16)19)6-20-13-5-14(10-24)23(9-13)18-21-7-12(8-22-18)17(25)26/h2-4,7-8,13-14,20,24H,5-6,9-10H2,1H3,(H,25,26)
InChIKeyNENMHEFPRMFJPH-UHFFFAOYSA-N
MW392.84 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 175030468) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID175030468
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNC2CC(CO)N(c3ncc(C(=O)O)cn3)C2)cc1Cl
InChIInChI=1S/C18H21ClN4O4/c1-27-16-3-2-11(4-15(16)19)6-20-13-5-14(10-24)23(9-13)18-21-7-12(8-22-18)17(25)26/h2-4,7-8,13-14,20,24H,5-6,9-10H2,1H3,(H,25,26)
InChIKeyNENMHEFPRMFJPH-UHFFFAOYSA-N
XLogP1.57
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118720072
N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
CID 115653478
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 58863257
N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965738
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 86270052
4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
CID 87905612
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
CID 86342869
4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118532373
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156767819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 175030468) is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is COc1ccc(CNC2CC(CO)N(c3ncc(C(=O)O)cn3)C2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is NENMHEFPRMFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-27-16-3-2-11(4-15(16)19)6-20-13-5-14(10-24)23(9-13)18-21-7-12(8-22-18)17(25)26/h2-4,7-8,13-14,20,24H,5-6,9-10H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175030468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).