4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

C16H17ClN6 — CID 31537774

IUPAC4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
InChIInChI=1S/C16H17ClN6/c17-14-9-15(21-16(19)20-14)23-7-5-22(6-8-23)11-13-3-1-12(10-18)2-4-13/h1-4,9H,5-8,11H2,(H2,19,20,21)
InChIKeyMJYWSQKMXFUBAW-UHFFFAOYSA-N
MW328.81 g/mol
LogP1.91
Rot. Bonds3

About 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 31537774) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID31537774
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
InChIInChI=1S/C16H17ClN6/c17-14-9-15(21-16(19)20-14)23-7-5-22(6-8-23)11-13-3-1-12(10-18)2-4-13/h1-4,9H,5-8,11H2,(H2,19,20,21)
InChIKeyMJYWSQKMXFUBAW-UHFFFAOYSA-N
XLogP1.91
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 154853553
4-chloro-6-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyrimidin-2-amine
CID 60503705
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
2-(4-benzylpiperazin-1-yl)-6-chloropyridin-4-amine
CID 104918654
4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 52569216
4-chloro-6-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyrimidin-2-amine
CID 133272930
4-chloro-6-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 55570137
2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-N-methylacetamide
CID 47159148
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077
4-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 146088403

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (CID 31537774) is 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3cc(Cl)nc(N)n3)CC2)cc1.
What is the InChIKey of 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is MJYWSQKMXFUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c17-14-9-15(21-16(19)20-14)23-7-5-22(6-8-23)11-13-3-1-12(10-18)2-4-13/h1-4,9H,5-8,11H2,(H2,19,20,21).
What are the key properties of 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 328.81 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).