4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine

C23H25N5O4 — CID 19153651

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
SMILESCOc1ccccc1Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N
InChIInChI=1S/C23H25N5O4/c1-29-17-4-2-3-5-19(17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-6-7-18-20(12-16)31-15-30-18/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyOYFLZLHIBDOMRT-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine (PubChem CID 19153651) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
PubChem CID19153651
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
SMILESCOc1ccccc1Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N
InChIInChI=1S/C23H25N5O4/c1-29-17-4-2-3-5-19(17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-6-7-18-20(12-16)31-15-30-18/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyOYFLZLHIBDOMRT-UHFFFAOYSA-N
XLogP2.91
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-benzylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19139386
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
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-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749
4-(4-ethylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19138506
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
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-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19153637
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine (CID 19153651) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine is COc1ccccc1Oc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1N.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine?
The InChIKey is OYFLZLHIBDOMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-29-17-4-2-3-5-19(17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-6-7-18-20(12-16)31-15-30-18/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-(2-methoxyphenoxy)pyrimidin-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine has a molecular weight of 435.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19153651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).