N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide

C21H20N4O4 — CID 109306424

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)13-23-21-22-9-8-17(25-21)20(26)24-15-4-7-18-19(12-15)29-11-10-28-18/h2-9,12H,10-11,13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyBRVDZHIIXAJRFX-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.12
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109306424) 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)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109306424
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)13-23-21-22-9-8-17(25-21)20(26)24-15-4-7-18-19(12-15)29-11-10-28-18/h2-9,12H,10-11,13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyBRVDZHIIXAJRFX-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
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
2-[(4-methoxyphenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109306366
N-(4-acetylphenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306415
N-(2,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306411
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109306011
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211596
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide (CID 109306424) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide is COc1ccc(CNc2nccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is BRVDZHIIXAJRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-27-16-5-2-14(3-6-16)13-23-21-22-9-8-17(25-21)20(26)24-15-4-7-18-19(12-15)29-11-10-28-18/h2-9,12H,10-11,13H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.12, 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)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).