(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol

C14H14ClFN4O2 — CID 136585167

IUPAC(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(c2ncc(Cl)c(Nc3ccc(F)cc3)n2)C[C@@H]1O
InChIInChI=1S/C14H14ClFN4O2/c15-10-5-17-14(20-6-11(21)12(22)7-20)19-13(10)18-9-3-1-8(16)2-4-9/h1-5,11-12,21-22H,6-7H2,(H,17,18,19)/t11-,12+
InChIKeyJGWOHRCDSGLYSQ-TXEJJXNPSA-N
MW324.74 g/mol
LogP1.55
Rot. Bonds3

About (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol

(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol (PubChem CID 136585167) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
PubChem CID136585167
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Name(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(c2ncc(Cl)c(Nc3ccc(F)cc3)n2)C[C@@H]1O
InChIInChI=1S/C14H14ClFN4O2/c15-10-5-17-14(20-6-11(21)12(22)7-20)19-13(10)18-9-3-1-8(16)2-4-9/h1-5,11-12,21-22H,6-7H2,(H,17,18,19)/t11-,12+
InChIKeyJGWOHRCDSGLYSQ-TXEJJXNPSA-N
XLogP1.55
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

5-chloro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761316
5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 167962163
4-[(2,5-dichloropyrimidin-4-yl)amino]phenol
CID 150084740
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954
3,5-dichloro-6-N-(4-fluorophenyl)pyridine-2,6-diamine
CID 102755142
5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 167752055
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
CID 146434069
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
CID 135137793

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol (CID 136585167) is (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol is O[C@@H]1CN(c2ncc(Cl)c(Nc3ccc(F)cc3)n2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol?
The InChIKey is JGWOHRCDSGLYSQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c15-10-5-17-14(20-6-11(21)12(22)7-20)19-13(10)18-9-3-1-8(16)2-4-9/h1-5,11-12,21-22H,6-7H2,(H,17,18,19)/t11-,12+.
What are the key properties of (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol?
(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol has a molecular weight of 324.74 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 136585167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).