4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine

C23H26ClN5O — CID 19139347

IUPAC4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1cc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc(C)c1Cl
InChIInChI=1S/C23H26ClN5O/c1-16-12-19(13-17(2)20(16)24)30-23-21(25)22(26-15-27-23)29-10-8-28(9-11-29)14-18-6-4-3-5-7-18/h3-7,12-13,15H,8-11,14,25H2,1-2H3
InChIKeyAQOAUISIEWXUAH-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.44
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine

4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine (PubChem CID 19139347) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
PubChem CID19139347
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1cc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc(C)c1Cl
InChIInChI=1S/C23H26ClN5O/c1-16-12-19(13-17(2)20(16)24)30-23-21(25)22(26-15-27-23)29-10-8-28(9-11-29)14-18-6-4-3-5-7-18/h3-7,12-13,15H,8-11,14,25H2,1-2H3
InChIKeyAQOAUISIEWXUAH-UHFFFAOYSA-N
XLogP4.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19139382
4-(4-benzylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19139386
4-(4-chloro-3,5-dimethylphenoxy)-6-(2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 22543307
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-(4-methylphenoxy)-6-(4-phenylpiperazin-1-yl)pyrimidin-5-amine
CID 19138635
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
2-[4-[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 22540705
ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153249
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-(4-benzylpiperidin-1-yl)-6-phenoxypyrimidin-5-amine
CID 19139509
4-(4-chloro-3-methylphenoxy)-6-(4-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140371

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine (CID 19139347) is 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine is Cc1cc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc(C)c1Cl.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine?
The InChIKey is AQOAUISIEWXUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-16-12-19(13-17(2)20(16)24)30-23-21(25)22(26-15-27-23)29-10-8-28(9-11-29)14-18-6-4-3-5-7-18/h3-7,12-13,15H,8-11,14,25H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine?
4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine has a molecular weight of 423.95 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).