2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane

C46H61Cl2N13O2 — CID 158733294

IUPAC2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane
SMILESC.C.Clc1cc(CN2CCCCC2)ccc1OC1CCN(c2ncc(-c3nn[nH]n3)cn2)CC1.N#Cc1cnc(N2CCC(Oc3ccc(CN4CCCCC4)cc3Cl)CC2)nc1
InChIInChI=1S/C22H27ClN8O.C22H26ClN5O.2CH4/c23-19-12-16(15-30-8-2-1-3-9-30)4-5-20(19)32-18-6-10-31(11-7-18)22-24-13-17(14-25-22)21-26-28-29-27-21;23-20-12-17(16-27-8-2-1-3-9-27)4-5-21(20)29-19-6-10-28(11-7-19)22-25-14-18(13-24)15-26-22;;/h4-5,12-14,18H,1-3,6-11,15H2,(H,26,27,28,29);4-5,12,14-15,19H,1-3,6-11,16H2;2*1H4
InChIKeyILJBRQURSHJBMF-UHFFFAOYSA-N
MW898.99 g/mol
LogP8.65
Rot. Bonds11

About 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane

2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane (PubChem CID 158733294) has the molecular formula C46H61Cl2N13O2 and a molecular weight of 898.99 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane
PubChem CID158733294
Molecular FormulaC46H61Cl2N13O2
Molecular Weight898.99 g/mol
Exact Mass897.44
IUPAC Name2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane
SMILESC.C.Clc1cc(CN2CCCCC2)ccc1OC1CCN(c2ncc(-c3nn[nH]n3)cn2)CC1.N#Cc1cnc(N2CCC(Oc3ccc(CN4CCCCC4)cc3Cl)CC2)nc1
InChIInChI=1S/C22H27ClN8O.C22H26ClN5O.2CH4/c23-19-12-16(15-30-8-2-1-3-9-30)4-5-20(19)32-18-6-10-31(11-7-18)22-24-13-17(14-25-22)21-26-28-29-27-21;23-20-12-17(16-27-8-2-1-3-9-27)4-5-21(20)29-19-6-10-28(11-7-19)22-25-14-18(13-24)15-26-22;;/h4-5,12-14,18H,1-3,6-11,15H2,(H,26,27,28,29);4-5,12,14-15,19H,1-3,6-11,16H2;2*1H4
InChIKeyILJBRQURSHJBMF-UHFFFAOYSA-N
XLogP8.65
TPSA161.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.99
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane with MolForge

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Related Compounds

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CID 71240840
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CID 58439107
4-methyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine
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2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride
CID 162190755
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
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CID 56702359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane?
The IUPAC name of 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane (CID 158733294) is 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane.
What is the SMILES notation for 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane?
The canonical SMILES for 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane is C.C.Clc1cc(CN2CCCCC2)ccc1OC1CCN(c2ncc(-c3nn[nH]n3)cn2)CC1.N#Cc1cnc(N2CCC(Oc3ccc(CN4CCCCC4)cc3Cl)CC2)nc1.
What is the InChIKey of 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane?
The InChIKey is ILJBRQURSHJBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O.C22H26ClN5O.2CH4/c23-19-12-16(15-30-8-2-1-3-9-30)4-5-20(19)32-18-6-10-31(11-7-18)22-24-13-17(14-25-22)21-26-28-29-27-21;23-20-12-17(16-27-8-2-1-3-9-27)4-5-21(20)29-19-6-10-28(11-7-19)22-25-14-18(13-24)15-26-22;;/h4-5,12-14,18H,1-3,6-11,15H2,(H,26,27,28,29);4-5,12,14-15,19H,1-3,6-11,16H2;2*1H4.
What are the key properties of 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane?
2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane has a molecular weight of 898.99 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]pyrimidine-5-carbonitrile;2-[4-[2-chloro-4-(piperidin-1-ylmethyl)phenoxy]piperidin-1-yl]-5-(2H-tetrazol-5-yl)pyrimidine;methane is sourced from PubChem (CID 158733294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).