N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide

C17H20N4O3 — CID 109340166

IUPACN-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-3-6-18-17(22)13-10-16(20-11-19-13)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyUZQFGUOSEJHMGW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.52
Rot. Bonds6

About N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide

N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (PubChem CID 109340166) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
PubChem CID109340166
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-3-6-18-17(22)13-10-16(20-11-19-13)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyUZQFGUOSEJHMGW-UHFFFAOYSA-N
XLogP2.52
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109346748
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851443
6-(4-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109338528

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (CID 109340166) is N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The InChIKey is UZQFGUOSEJHMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-3-6-18-17(22)13-10-16(20-11-19-13)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).