tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H23ClN4O2 — CID 59837981

IUPACtert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-12-17(13(2)24-18(12)19(27)28-21(3,4)5)16-9-10-23-20(26-16)25-15-8-6-7-14(22)11-15/h6-11,24H,1-5H3,(H,23,25,26)
InChIKeyGCGYJEZIFLJYRT-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 59837981) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID59837981
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Nametert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-12-17(13(2)24-18(12)19(27)28-21(3,4)5)16-9-10-23-20(26-16)25-15-8-6-7-14(22)11-15/h6-11,24H,1-5H3,(H,23,25,26)
InChIKeyGCGYJEZIFLJYRT-UHFFFAOYSA-N
XLogP5.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 158412377
[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
CID 59837980
tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 21050819
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 142942828
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762781
4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 10476390
N-(3-chlorophenyl)-4-(3-methylimidazol-4-yl)pyrimidin-2-amine
CID 22273498
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 159214294
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 59837981) is tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GCGYJEZIFLJYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-12-17(13(2)24-18(12)19(27)28-21(3,4)5)16-9-10-23-20(26-16)25-15-8-6-7-14(22)11-15/h6-11,24H,1-5H3,(H,23,25,26).
What are the key properties of tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59837981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).