6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide

C19H25N5O3 — CID 109366722

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-13-22-15(19(25)20-7-4-8-24(2)3)10-18(23-13)21-11-14-5-6-16-17(9-14)27-12-26-16/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyPBQQRUQGMWEBJI-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.81
Rot. Bonds8

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109366722) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109366722
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-13-22-15(19(25)20-7-4-8-24(2)3)10-18(23-13)21-11-14-5-6-16-17(9-14)27-12-26-16/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyPBQQRUQGMWEBJI-UHFFFAOYSA-N
XLogP1.81
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
5-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277751
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
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-[2-(dimethylamino)ethyl]-2-methyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109366171
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide (CID 109366722) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)NCCCN(C)C)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is PBQQRUQGMWEBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13-22-15(19(25)20-7-4-8-24(2)3)10-18(23-13)21-11-14-5-6-16-17(9-14)27-12-26-16/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,25)(H,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109366722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).