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

C23H25N5O4 — CID 19153652

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
SMILESCOc1ccc(Oc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1
InChIInChI=1S/C23H25N5O4/c1-29-17-3-5-18(6-4-17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-2-7-19-20(12-16)31-15-30-19/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyRIKBMVGXXFIGMT-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.91
Rot. Bonds6

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

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine (PubChem CID 19153652) 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-(4-methoxyphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
PubChem CID19153652
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
SMILESCOc1ccc(Oc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N)cc1
InChIInChI=1S/C23H25N5O4/c1-29-17-3-5-18(6-4-17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-2-7-19-20(12-16)31-15-30-19/h2-7,12,14H,8-11,13,15,24H2,1H3
InChIKeyRIKBMVGXXFIGMT-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-methylphenoxy)pyrimidin-5-amine
CID 19152633
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
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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479295
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
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
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-(4-methoxyphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine (CID 19153652) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine is COc1ccc(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-methoxyphenoxy)pyrimidin-5-amine?
The InChIKey is RIKBMVGXXFIGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-29-17-3-5-18(6-4-17)32-23-21(24)22(25-14-26-23)28-10-8-27(9-11-28)13-16-2-7-19-20(12-16)31-15-30-19/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-methoxyphenoxy)pyrimidin-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-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-(4-methoxyphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19153652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).