N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide

C20H18N4O3 — CID 109315158

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C20H18N4O3/c1-12-7-13(2)9-15(8-12)23-20-21-6-5-16(24-20)19(25)22-14-3-4-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyXEOOLEVDTBIPAH-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide (PubChem CID 109315158) 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-(3,5-dimethylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
PubChem CID109315158
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C20H18N4O3/c1-12-7-13(2)9-15(8-12)23-20-21-6-5-16(24-20)19(25)22-14-3-4-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyXEOOLEVDTBIPAH-UHFFFAOYSA-N
XLogP3.82
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
4-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109219950
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N-(3,4-difluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315178
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)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317459
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109219984
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide (CID 109315158) is N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide is Cc1cc(C)cc(Nc2nccc(C(=O)Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide?
The InChIKey is XEOOLEVDTBIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-7-13(2)9-15(8-12)23-20-21-6-5-16(24-20)19(25)22-14-3-4-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.82, 4 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-(3,5-dimethylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109315158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).