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

C22H22N4O3 — CID 109349378

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
SMILESCCN(c1cccc(C)c1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H22N4O3/c1-3-26(17-6-4-5-15(2)9-17)21-11-18(24-13-25-21)22(27)23-12-16-7-8-19-20(10-16)29-14-28-19/h4-11,13H,3,12,14H2,1-2H3,(H,23,27)
InChIKeyDALLQJKIOSUGEI-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.60
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109349378) 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-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
PubChem CID109349378
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
SMILESCCN(c1cccc(C)c1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H22N4O3/c1-3-26(17-6-4-5-15(2)9-17)21-11-18(24-13-25-21)22(27)23-12-16-7-8-19-20(10-16)29-14-28-19/h4-11,13H,3,12,14H2,1-2H3,(H,23,27)
InChIKeyDALLQJKIOSUGEI-UHFFFAOYSA-N
XLogP3.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109359739
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232242
5-(N-ethyl-3-methylanilino)-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 109280618
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
6-[benzyl(ethyl)amino]-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347151
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
N-benzyl-4-(N-ethyl-3-methylanilino)pyridine-2-carboxamide
CID 109209759
N-(2,5-dimethoxyphenyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109359227
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109357445

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide (CID 109349378) is N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide is CCN(c1cccc(C)c1)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is DALLQJKIOSUGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-26(17-6-4-5-15(2)9-17)21-11-18(24-13-25-21)22(27)23-12-16-7-8-19-20(10-16)29-14-28-19/h4-11,13H,3,12,14H2,1-2H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.60, 6 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-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109349378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).