4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine

C21H27F2N3O — CID 123392253

IUPAC4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine
SMILESCc1ccc(OC(C)C)cc1C(C)c1cc(N2CCC(F)(F)CC2)ncn1
InChIInChI=1S/C21H27F2N3O/c1-14(2)27-17-6-5-15(3)18(11-17)16(4)19-12-20(25-13-24-19)26-9-7-21(22,23)8-10-26/h5-6,11-14,16H,7-10H2,1-4H3
InChIKeyACYRPFYKJSEWBY-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.96
Rot. Bonds5

About 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine

4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine (PubChem CID 123392253) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine
PubChem CID123392253
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine
SMILESCc1ccc(OC(C)C)cc1C(C)c1cc(N2CCC(F)(F)CC2)ncn1
InChIInChI=1S/C21H27F2N3O/c1-14(2)27-17-6-5-15(3)18(11-17)16(4)19-12-20(25-13-24-19)26-9-7-21(22,23)8-10-26/h5-6,11-14,16H,7-10H2,1-4H3
InChIKeyACYRPFYKJSEWBY-UHFFFAOYSA-N
XLogP4.96
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine with MolForge

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Related Compounds

4-[4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2989573
6-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10361588
3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
4-Pyrimidinamine, N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl-
CID 16076209
N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 16076210
4-(4-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129525
(1R)-2-[[6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204535
(1R)-2-[[6-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204720
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 46945651
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 46945653
(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine (CID 123392253) is 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine is Cc1ccc(OC(C)C)cc1C(C)c1cc(N2CCC(F)(F)CC2)ncn1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine?
The InChIKey is ACYRPFYKJSEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-14(2)27-17-6-5-15(3)18(11-17)16(4)19-12-20(25-13-24-19)26-9-7-21(22,23)8-10-26/h5-6,11-14,16H,7-10H2,1-4H3.
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine?
4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine has a molecular weight of 375.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-6-[1-(2-methyl-5-propan-2-yloxyphenyl)ethyl]pyrimidine is sourced from PubChem (CID 123392253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).