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

C23H27N5O — CID 19139382

IUPAC4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1C
InChIInChI=1S/C23H27N5O/c1-17-8-9-20(14-18(17)2)29-23-21(24)22(25-16-26-23)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,24H2,1-2H3
InChIKeyHMVVJHOKOXGAKH-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.79
Rot. Bonds5

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

4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine (PubChem CID 19139382) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
PubChem CID19139382
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1C
InChIInChI=1S/C23H27N5O/c1-17-8-9-20(14-18(17)2)29-23-21(24)22(25-16-26-23)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,24H2,1-2H3
InChIKeyHMVVJHOKOXGAKH-UHFFFAOYSA-N
XLogP3.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
CID 19139347
4-(4-benzylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19139386
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
4-(2,3-dihydroindol-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 22543342
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
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-methylphenoxy)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-amine
CID 19152632
4-(4-chloro-3-methylphenoxy)-6-(4-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140371
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine (CID 19139382) is 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine is Cc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1C.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine?
The InChIKey is HMVVJHOKOXGAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-8-9-20(14-18(17)2)29-23-21(24)22(25-16-26-23)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,24H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine?
4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine has a molecular weight of 389.50 g/mol, XLogP of 3.79, 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-(3,4-dimethylphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).