3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

C20H17ClF3N3O2 — CID 139886556

IUPAC3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccccc2)c1Cl
InChIInChI=1S/C20H17ClF3N3O2/c21-16-17(12-4-2-1-3-5-12)26-18(27-19(16)25-10-15(29)11-28)13-6-8-14(9-7-13)20(22,23)24/h1-9,15,28-29H,10-11H2,(H,25,26,27)
InChIKeyGNAJMJNOPLXZFT-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.25
Rot. Bonds6

About 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 139886556) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID139886556
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccccc2)c1Cl
InChIInChI=1S/C20H17ClF3N3O2/c21-16-17(12-4-2-1-3-5-12)26-18(27-19(16)25-10-15(29)11-28)13-6-8-14(9-7-13)20(22,23)24/h1-9,15,28-29H,10-11H2,(H,25,26,27)
InChIKeyGNAJMJNOPLXZFT-UHFFFAOYSA-N
XLogP4.25
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol with MolForge

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Related Compounds

(2S)-3-[(2-pyridin-4-ylquinazolin-4-yl)amino]propane-1,2-diol
CID 11150616
5-chloro-2,4-diphenyl-6-(trifluoromethyl)pyrimidine
CID 135006305
2-[[5-bromo-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N-cyclopropyl-N-methylacetamide
CID 10229057
1-[(5-amino-6-chloro-2-phenylpyrimidin-4-yl)amino]propan-2-ol
CID 11185047
N-[2-[(7-chloro-2-phenylquinazolin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42809231
3-[[3-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 66177550
2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
CID 66955893
[5-chloro-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 134625763
2-[[6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 139886551
2-(2,3-dihydroxypropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877007
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 155667025

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (CID 139886556) is 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is OCC(O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccccc2)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is GNAJMJNOPLXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-16-17(12-4-2-1-3-5-12)26-18(27-19(16)25-10-15(29)11-28)13-6-8-14(9-7-13)20(22,23)24/h1-9,15,28-29H,10-11H2,(H,25,26,27).
What are the key properties of 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 423.82 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 139886556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).