N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride

C18H25Cl3N4O — CID 3059145

IUPACN-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCC(N(C)c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C18H23ClN4O.2ClH/c1-22(18-20-8-3-9-21-18)16-6-10-23(11-7-16)13-14-12-15(19)4-5-17(14)24-2;;/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3;2*1H
InChIKeyFHKFBBULUZRWFY-UHFFFAOYSA-N
MW419.78 g/mol
LogP4.08
Rot. Bonds5

About N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride

N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride (PubChem CID 3059145) has the molecular formula C18H25Cl3N4O and a molecular weight of 419.78 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride
PubChem CID3059145
Molecular FormulaC18H25Cl3N4O
Molecular Weight419.78 g/mol
Exact Mass418.11
IUPAC NameN-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCC(N(C)c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C18H23ClN4O.2ClH/c1-22(18-20-8-3-9-21-18)16-6-10-23(11-7-16)13-14-12-15(19)4-5-17(14)24-2;;/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3;2*1H
InChIKeyFHKFBBULUZRWFY-UHFFFAOYSA-N
XLogP4.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride?
The IUPAC name of N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride (CID 3059145) is N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride?
The canonical SMILES for N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride is COc1ccc(Cl)cc1CN1CCC(N(C)c2ncccn2)CC1.Cl.Cl.
What is the InChIKey of N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride?
The InChIKey is FHKFBBULUZRWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O.2ClH/c1-22(18-20-8-3-9-21-18)16-6-10-23(11-7-16)13-14-12-15(19)4-5-17(14)24-2;;/h3-5,8-9,12,16H,6-7,10-11,13H2,1-2H3;2*1H.
What are the key properties of N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride?
N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride has a molecular weight of 419.78 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 3059145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).