6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide

C22H26N4O3 — CID 109364544

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C22H26N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyTVYQXSWSBPYSKD-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.75
Rot. Bonds7

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109364544) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109364544
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C22H26N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyTVYQXSWSBPYSKD-UHFFFAOYSA-N
XLogP3.75
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364541
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
N-[2-(cyclohexen-1-yl)ethyl]-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363774
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109364544) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is TVYQXSWSBPYSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-25-18(22(27)23-10-9-16-5-3-2-4-6-16)12-21(26-15)24-13-17-7-8-19-20(11-17)29-14-28-19/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).