N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide

C21H20N4O3 — CID 109359739

IUPACN-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
SMILESCCN(c1cccc(C)c1)c1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H20N4O3/c1-3-25(16-6-4-5-14(2)9-16)20-11-17(22-12-23-20)21(26)24-15-7-8-18-19(10-15)28-13-27-18/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyBXDOFNLZWVEKMQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.92
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109359739) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
PubChem CID109359739
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
SMILESCCN(c1cccc(C)c1)c1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H20N4O3/c1-3-25(16-6-4-5-14(2)9-16)20-11-17(22-12-23-20)21(26)24-15-7-8-18-19(10-15)28-13-27-18/h4-12H,3,13H2,1-2H3,(H,24,26)
InChIKeyBXDOFNLZWVEKMQ-UHFFFAOYSA-N
XLogP3.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109349378
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109357445
6-(N-ethyl-3-methylanilino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358783
N-(2,5-dimethoxyphenyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109359227
N-(1,3-benzodioxol-5-yl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219186
N-(1,3-benzodioxol-5-yl)-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188590
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
6-(N-ethyl-3-methylanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109351156
N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340735
N-(4-cyanophenyl)-6-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109357453
N-(3-chloro-4-methoxyphenyl)-6-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109357414
N-[4-(dimethylamino)phenyl]-5-(N-ethyl-3-methylanilino)pyrazine-2-carboxamide
CID 109294256

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide (CID 109359739) is N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide is CCN(c1cccc(C)c1)c1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is BXDOFNLZWVEKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-25(16-6-4-5-14(2)9-16)20-11-17(22-12-23-20)21(26)24-15-7-8-18-19(10-15)28-13-27-18/h4-12H,3,13H2,1-2H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).