N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide

C21H20N4O4 — CID 109358994

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
SMILESCCOc1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H20N4O4/c1-2-27-17-6-4-3-5-15(17)25-20-12-16(22-13-23-20)21(26)24-14-7-8-18-19(11-14)29-10-9-28-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXKOMRYGUWIKJPC-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.64
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109358994) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
PubChem CID109358994
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
SMILESCCOc1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H20N4O4/c1-2-27-17-6-4-3-5-15(17)25-20-12-16(22-13-23-20)21(26)24-14-7-8-18-19(11-14)29-10-9-28-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyXKOMRYGUWIKJPC-UHFFFAOYSA-N
XLogP3.64
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357578
6-(2-ethoxyanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358001
N-(3,4-difluorophenyl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109359004
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
N-(3-cyanophenyl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358999
N-(2-ethoxyphenyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109356224
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide (CID 109358994) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide is CCOc1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is XKOMRYGUWIKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-27-17-6-4-3-5-15(17)25-20-12-16(22-13-23-20)21(26)24-14-7-8-18-19(11-14)29-10-9-28-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109358994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).