N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide

C20H18N4O5 — CID 109359207

IUPACN-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C20H18N4O5/c1-26-13-4-6-16(27-2)14(8-13)24-19-9-15(21-10-22-19)20(25)23-12-3-5-17-18(7-12)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyFTAQCJCXEOELFU-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109359207) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
PubChem CID109359207
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C20H18N4O5/c1-26-13-4-6-16(27-2)14(8-13)24-19-9-15(21-10-22-19)20(25)23-12-3-5-17-18(7-12)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyFTAQCJCXEOELFU-UHFFFAOYSA-N
XLogP3.22
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,5-dimethoxyanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357381
5-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109293894
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392
6-(2-methoxyanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358693
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937
6-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358267
N-(1,3-benzodioxol-5-yl)-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109129169
6-(2,4-dimethoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355840
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317459

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide (CID 109359207) is N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide is COc1ccc(OC)c(Nc2cc(C(=O)Nc3ccc4c(c3)OCO4)ncn2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is FTAQCJCXEOELFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-26-13-4-6-16(27-2)14(8-13)24-19-9-15(21-10-22-19)20(25)23-12-3-5-17-18(7-12)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).