[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

C18H22ClFN4O — CID 133431078

IUPAC[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCN(Cc1ccc(Cl)c(F)c1)c1cc(N2CCCC(CO)C2)ncn1
InChIInChI=1S/C18H22ClFN4O/c1-23(9-13-4-5-15(19)16(20)7-13)17-8-18(22-12-21-17)24-6-2-3-14(10-24)11-25/h4-5,7-8,12,14,25H,2-3,6,9-11H2,1H3
InChIKeyCQPTZAWGTUDDTK-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.11
Rot. Bonds5

About [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 133431078) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID133431078
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCN(Cc1ccc(Cl)c(F)c1)c1cc(N2CCCC(CO)C2)ncn1
InChIInChI=1S/C18H22ClFN4O/c1-23(9-13-4-5-15(19)16(20)7-13)17-8-18(22-12-21-17)24-6-2-3-14(10-24)11-25/h4-5,7-8,12,14,25H,2-3,6,9-11H2,1H3
InChIKeyCQPTZAWGTUDDTK-UHFFFAOYSA-N
XLogP3.11
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 133431078) is [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is CN(Cc1ccc(Cl)c(F)c1)c1cc(N2CCCC(CO)C2)ncn1.
What is the InChIKey of [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is CQPTZAWGTUDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-23(9-13-4-5-15(19)16(20)7-13)17-8-18(22-12-21-17)24-6-2-3-14(10-24)11-25/h4-5,7-8,12,14,25H,2-3,6,9-11H2,1H3.
What are the key properties of [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 364.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 133431078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).