4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C23H25ClN8O3 — CID 118532373

IUPAC4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(C/N=N/c2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H25ClN8O3/c1-35-19-6-5-15(10-18(19)24)11-29-31-21-17(22(34)27-13-20-25-7-3-8-26-20)12-28-23(30-21)32-9-2-4-16(32)14-33/h3,5-8,10,12,16,33H,2,4,9,11,13-14H2,1H3,(H,27,34)/b31-29+/t16-/m0/s1
InChIKeyWDECTVVAIOLYIO-PLKORQQKSA-N
MW496.96 g/mol
LogP3.10
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118532373) has the molecular formula C23H25ClN8O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118532373
Molecular FormulaC23H25ClN8O3
Molecular Weight496.96 g/mol
Exact Mass496.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(C/N=N/c2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H25ClN8O3/c1-35-19-6-5-15(10-18(19)24)11-29-31-21-17(22(34)27-13-20-25-7-3-8-26-20)12-28-23(30-21)32-9-2-4-16(32)14-33/h3,5-8,10,12,16,33H,2,4,9,11,13-14H2,1H3,(H,27,34)/b31-29+/t16-/m0/s1
InChIKeyWDECTVVAIOLYIO-PLKORQQKSA-N
XLogP3.10
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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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-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 72671923
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)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118720072
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
CID 86342869
[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
CID 175105532
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 58863257
methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate
CID 175106009
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
[2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate
CID 156755946
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
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 10299334

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118532373) is 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(C/N=N/c2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is WDECTVVAIOLYIO-PLKORQQKSA-N. The full InChI is InChI=1S/C23H25ClN8O3/c1-35-19-6-5-15(10-18(19)24)11-29-31-21-17(22(34)27-13-20-25-7-3-8-26-20)12-28-23(30-21)32-9-2-4-16(32)14-33/h3,5-8,10,12,16,33H,2,4,9,11,13-14H2,1H3,(H,27,34)/b31-29+/t16-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methyldiazenyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118532373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).