2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C24H27N5O4 — CID 17121048

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1ccccc1NC(=O)C1CC(=O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1
InChIInChI=1S/C24H27N5O4/c1-16-4-2-3-5-18(16)25-23(31)19-13-22(30)27-24(26-19)29-10-8-28(9-11-29)14-17-6-7-20-21(12-17)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,31)(H,26,27,30)
InChIKeyWDJLYPNBLANHDL-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.72
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 17121048) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID17121048
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1ccccc1NC(=O)C1CC(=O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1
InChIInChI=1S/C24H27N5O4/c1-16-4-2-3-5-18(16)25-23(31)19-13-22(30)27-24(26-19)29-10-8-28(9-11-29)14-17-6-7-20-21(12-17)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,31)(H,26,27,30)
InChIKeyWDJLYPNBLANHDL-UHFFFAOYSA-N
XLogP1.72
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 92846120
(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41066059
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978
2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 6622745
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125159900
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylphenyl)piperazine
CID 4997131
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
CID 166400937
(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182148

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 17121048) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is Cc1ccccc1NC(=O)C1CC(=O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is WDJLYPNBLANHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-16-4-2-3-5-18(16)25-23(31)19-13-22(30)27-24(26-19)29-10-8-28(9-11-29)14-17-6-7-20-21(12-17)33-15-32-20/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,31)(H,26,27,30).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 17121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).