4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine

C23H25N5O3 — CID 19152633

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1
InChIInChI=1S/C23H25N5O3/c1-16-2-5-18(6-3-16)31-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-17-4-7-19-20(12-17)30-15-29-19/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyUAQWIZKTPGWYNN-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine (PubChem CID 19152633) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
PubChem CID19152633
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
SMILESCc1ccc(Oc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1
InChIInChI=1S/C23H25N5O3/c1-16-2-5-18(6-3-16)31-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-17-4-7-19-20(12-17)30-15-29-19/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyUAQWIZKTPGWYNN-UHFFFAOYSA-N
XLogP3.21
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
CID 19152512
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479295
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
4-(4-methylphenoxy)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137368
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19153637
4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19139382
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
CID 19136655
4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
CID 19139347

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine (CID 19152633) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine is Cc1ccc(Oc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine?
The InChIKey is UAQWIZKTPGWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16-2-5-18(6-3-16)31-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-17-4-7-19-20(12-17)30-15-29-19/h2-7,12,14H,8-11,13,15,24H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine has a molecular weight of 419.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).