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

C21H27ClN4O4 — CID 156767819

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1
InChIKeyOLXDLJNQUCHDFK-HNNXBMFYSA-N
MW434.92 g/mol
LogP3.84
Rot. Bonds10

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 156767819) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID156767819
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1
InChIKeyOLXDLJNQUCHDFK-HNNXBMFYSA-N
XLogP3.84
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 72671923
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 58863257
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
[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
CID 175105532
[(2S)-1-[5-carbamoyl-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 3-(3-nitrooxypropoxy)propanoate
CID 166796530
ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate
CID 58863327
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 2-(2-nitrooxyethoxy)acetate
CID 174232489
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
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-[methyl(pyrimidin-2-yl)carbamoyl]pyrimidin-2-yl]pyrrolidin-2-yl]methyl 6-nitrooxyhexyl carbonate
CID 174232493
methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate
CID 175106009
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)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118720072

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 156767819) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is CCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is OLXDLJNQUCHDFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 156767819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).