2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile

C18H20ClN5O — CID 171999536

IUPAC2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
SMILESCOc1cc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)ncn1
InChIInChI=1S/C18H20ClN5O/c1-23(17-9-18(25-2)22-12-21-17)13-5-4-8-24(11-13)16-7-3-6-15(19)14(16)10-20/h3,6-7,9,12-13H,4-5,8,11H2,1-2H3
InChIKeySSMFNFGQFOBWKV-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.12
Rot. Bonds4

About 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile

2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile (PubChem CID 171999536) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
PubChem CID171999536
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
SMILESCOc1cc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)ncn1
InChIInChI=1S/C18H20ClN5O/c1-23(17-9-18(25-2)22-12-21-17)13-5-4-8-24(11-13)16-7-3-6-15(19)14(16)10-20/h3,6-7,9,12-13H,4-5,8,11H2,1-2H3
InChIKeySSMFNFGQFOBWKV-UHFFFAOYSA-N
XLogP3.12
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 171997713
2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996720
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997168
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
6-methoxy-N-methyl-N-(1-pyridin-2-ylazetidin-3-yl)pyrimidin-4-amine
CID 154583133
2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172904436
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-N-cyclopropyl-6-methoxypyrimidin-4-amine
CID 171326942
N-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
CID 171999445
N-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
CID 171999463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile (CID 171999536) is 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile is COc1cc(N(C)C2CCCN(c3cccc(Cl)c3C#N)C2)ncn1.
What is the InChIKey of 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is SSMFNFGQFOBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-23(17-9-18(25-2)22-12-21-17)13-5-4-8-24(11-13)16-7-3-6-15(19)14(16)10-20/h3,6-7,9,12-13H,4-5,8,11H2,1-2H3.
What are the key properties of 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 357.85 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171999536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).