2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide

C19H17N5O3 — CID 46345686

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)Nc1cccnc1
InChIInChI=1S/C19H17N5O3/c1-12-15(18(25)24-14-3-2-6-20-9-14)10-22-19(23-12)21-8-13-4-5-16-17(7-13)27-11-26-16/h2-7,9-10H,8,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOTTVPHNCNPMRRF-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.77
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide (PubChem CID 46345686) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
PubChem CID46345686
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)Nc1cccnc1
InChIInChI=1S/C19H17N5O3/c1-12-15(18(25)24-14-3-2-6-20-9-14)10-22-19(23-12)21-8-13-4-5-16-17(7-13)27-11-26-16/h2-7,9-10H,8,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOTTVPHNCNPMRRF-UHFFFAOYSA-N
XLogP2.77
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
CID 103542764
N-(1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
CID 100752853
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
CID 46345478
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 53210658
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258283
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide (CID 46345686) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide is Cc1nc(NCc2ccc3c(c2)OCO3)ncc1C(=O)Nc1cccnc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide?
The InChIKey is OTTVPHNCNPMRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-15(18(25)24-14-3-2-6-20-9-14)10-22-19(23-12)21-8-13-4-5-16-17(7-13)27-11-26-16/h2-7,9-10H,8,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide has a molecular weight of 363.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 46345686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).