[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

C22H25ClN4O3 — CID 59837980

IUPAC[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C22H25ClN4O3/c1-12(2)25-22-24-9-8-17(27-22)19-13(3)20(26-14(19)4)21(29)30-18(11-28)15-6-5-7-16(23)10-15/h5-10,12,18,26,28H,11H2,1-4H3,(H,24,25,27)/t18-/m1/s1
InChIKeyDTJZXNZZLHNRPJ-GOSISDBHSA-N
MW428.92 g/mol
LogP4.45
Rot. Bonds7

About [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 59837980) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID59837980
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C22H25ClN4O3/c1-12(2)25-22-24-9-8-17(27-22)19-13(3)20(26-14(19)4)21(29)30-18(11-28)15-6-5-7-16(23)10-15/h5-10,12,18,26,28H,11H2,1-4H3,(H,24,25,27)/t18-/m1/s1
InChIKeyDTJZXNZZLHNRPJ-GOSISDBHSA-N
XLogP4.45
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
CID 158415105
4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 10425137
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 162053875
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
2-O-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278574
4-O-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198841
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4790673
[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate
CID 167925957
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (CID 59837980) is [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)O[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(NC(C)C)n1.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is DTJZXNZZLHNRPJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-12(2)25-22-24-9-8-17(27-22)19-13(3)20(26-14(19)4)21(29)30-18(11-28)15-6-5-7-16(23)10-15/h5-10,12,18,26,28H,11H2,1-4H3,(H,24,25,27)/t18-/m1/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)-2-hydroxyethyl] 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).