2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol

C18H23ClFN3O2 — CID 133430921

IUPAC2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCOCc1cc(NCC(O)c2ccc(Cl)c(F)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H23ClFN3O2/c1-18(2,3)17-22-12(10-25-4)8-16(23-17)21-9-15(24)11-5-6-13(19)14(20)7-11/h5-8,15,24H,9-10H2,1-4H3,(H,21,22,23)
InChIKeyRCPUHYSLVVYYBW-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.86
Rot. Bonds6

About 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol

2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 133430921) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID133430921
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Name2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCOCc1cc(NCC(O)c2ccc(Cl)c(F)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H23ClFN3O2/c1-18(2,3)17-22-12(10-25-4)8-16(23-17)21-9-15(24)11-5-6-13(19)14(20)7-11/h5-8,15,24H,9-10H2,1-4H3,(H,21,22,23)
InChIKeyRCPUHYSLVVYYBW-UHFFFAOYSA-N
XLogP3.86
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 133402202
1-(4-chloro-3-fluorophenyl)-2-[(6-fluoro-2-pyridinyl)amino]ethanol
CID 133411980
2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133474597
1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 133430861
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
CID 133411967
1-(4-chloro-3-fluorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 133430857
(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(3,4-difluorophenyl)ethanol
CID 36790047
2-tert-butyl-6-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-4-amine
CID 133402820
1-(4-chloro-3-fluorophenyl)-2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethanol
CID 133412013
2-tert-butyl-N-(3-imidazol-1-yl-2-methylpropyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 75426536
2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 106436326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol (CID 133430921) is 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol is COCc1cc(NCC(O)c2ccc(Cl)c(F)c2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is RCPUHYSLVVYYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2/c1-18(2,3)17-22-12(10-25-4)8-16(23-17)21-9-15(24)11-5-6-13(19)14(20)7-11/h5-8,15,24H,9-10H2,1-4H3,(H,21,22,23).
What are the key properties of 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol?
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 367.85 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 133430921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).