N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide

C22H22N4O3 — CID 109327998

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NC(C)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-14-10-18(26-22(24-14)25-15(2)17-6-4-3-5-7-17)21(27)23-12-16-8-9-19-20(11-16)29-13-28-19/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyQRCZWYYMTPLTBZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.62
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide (PubChem CID 109327998) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
PubChem CID109327998
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NC(C)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-14-10-18(26-22(24-14)25-15(2)17-6-4-3-5-7-17)21(27)23-12-16-8-9-19-20(11-16)29-13-28-19/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyQRCZWYYMTPLTBZ-UHFFFAOYSA-N
XLogP3.62
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328424
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210757
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304850
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide (CID 109327998) is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(NC(C)c2ccccc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide?
The InChIKey is QRCZWYYMTPLTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-10-18(26-22(24-14)25-15(2)17-6-4-3-5-7-17)21(27)23-12-16-8-9-19-20(11-16)29-13-28-19/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109327998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).