2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide

C21H20N4O3 — CID 109304850

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(NCc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-14(16-5-3-2-4-6-16)24-20(26)17-9-10-22-21(25-17)23-12-15-7-8-18-19(11-15)28-13-27-18/h2-11,14H,12-13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJBPPOLWECNMNKO-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.31
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide (PubChem CID 109304850) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
PubChem CID109304850
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(NCc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-14(16-5-3-2-4-6-16)24-20(26)17-9-10-22-21(25-17)23-12-15-7-8-18-19(11-15)28-13-27-18/h2-11,14H,12-13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJBPPOLWECNMNKO-UHFFFAOYSA-N
XLogP3.31
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109298799
2-[2-(dimethylamino)ethylamino]-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109301059
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210757
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299158
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide (CID 109304850) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide is CC(NC(=O)c1ccnc(NCc2ccc3c(c2)OCO3)n1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The InChIKey is JBPPOLWECNMNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14(16-5-3-2-4-6-16)24-20(26)17-9-10-22-21(25-17)23-12-15-7-8-18-19(11-15)28-13-27-18/h2-11,14H,12-13H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).