N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

C20H18N4O3 — CID 109304554

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-2-4-14(5-3-13)11-22-20-21-9-8-16(24-20)19(25)23-15-6-7-17-18(10-15)27-12-26-17/h2-10H,11-12H2,1H3,(H,23,25)(H,21,22,24)
InChIKeySJAYVWZCXPHWGB-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.38
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109304554) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109304554
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-2-4-14(5-3-13)11-22-20-21-9-8-16(24-20)19(25)23-15-6-7-17-18(10-15)27-12-26-17/h2-10H,11-12H2,1H3,(H,23,25)(H,21,22,24)
InChIKeySJAYVWZCXPHWGB-UHFFFAOYSA-N
XLogP3.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.38
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
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306424
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
N-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307500
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
N-(4-methylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304225
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327655
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (CID 109304554) is N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is Cc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is SJAYVWZCXPHWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-2-4-14(5-3-13)11-22-20-21-9-8-16(24-20)19(25)23-15-6-7-17-18(10-15)27-12-26-17/h2-10H,11-12H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.38, 5 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-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).