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

C18H22N4O3 — CID 109320769

IUPACN-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-7-19-17(23)14-10-12(2)20-18(22-14)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyXJTWBYGSUMTIDQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.83
Rot. Bonds6

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

N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109320769) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
PubChem CID109320769
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-7-19-17(23)14-10-12(2)20-18(22-14)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyXJTWBYGSUMTIDQ-UHFFFAOYSA-N
XLogP2.83
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.83
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

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320388
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336027
2-(4-ethylanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319158
2-[4-(dimethylamino)anilino]-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-4-carboxamide
CID 109325671
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide (CID 109320769) is N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is XJTWBYGSUMTIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-7-19-17(23)14-10-12(2)20-18(22-14)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide?
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).