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

C16H18N4O4 — CID 109299759

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
SMILESCOCCNc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H18N4O4/c1-22-7-6-18-16-17-5-4-12(20-16)15(21)19-11-2-3-13-14(10-11)24-9-8-23-13/h2-5,10H,6-9H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyATDRIGVXKWZNEE-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.56
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide (PubChem CID 109299759) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
PubChem CID109299759
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
SMILESCOCCNc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H18N4O4/c1-22-7-6-18-16-17-5-4-12(20-16)15(21)19-11-2-3-13-14(10-11)24-9-8-23-13/h2-5,10H,6-9H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyATDRIGVXKWZNEE-UHFFFAOYSA-N
XLogP1.56
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306424
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-(3,4-difluorophenyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109300152
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276356
2-(2-methoxyethylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109299699
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109082770

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide (CID 109299759) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide is COCCNc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The InChIKey is ATDRIGVXKWZNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-22-7-6-18-16-17-5-4-12(20-16)15(21)19-11-2-3-13-14(10-11)24-9-8-23-13/h2-5,10H,6-9H2,1H3,(H,19,21)(H,17,18,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 1.56, 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-(2-methoxyethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109299759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).