1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C24H25N5O4 — CID 16809099

IUPAC1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-16-13-22(26-18-4-6-19(31-2)7-5-18)27-24(25-16)29-11-9-28(10-12-29)23(30)17-3-8-20-21(14-17)33-15-32-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26,27)
InChIKeyHMVMPLCPPVWXJK-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.23
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 16809099) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID16809099
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-16-13-22(26-18-4-6-19(31-2)7-5-18)27-24(25-16)29-11-9-28(10-12-29)23(30)17-3-8-20-21(14-17)33-15-32-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26,27)
InChIKeyHMVMPLCPPVWXJK-UHFFFAOYSA-N
XLogP3.23
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 16809099) is 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is HMVMPLCPPVWXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16-13-22(26-18-4-6-19(31-2)7-5-18)27-24(25-16)29-11-9-28(10-12-29)23(30)17-3-8-20-21(14-17)33-15-32-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26,27).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 447.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16809099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).