2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide

C17H18N4O3 — CID 109320388

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H18N4O3/c1-3-6-18-16(22)13-9-11(2)19-17(21-13)20-12-4-5-14-15(10-12)24-8-7-23-14/h3-5,9-10H,1,6-8H2,2H3,(H,18,22)(H,19,20,21)
InChIKeyUEWDUDJISDPVCP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.22
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide (PubChem CID 109320388) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
PubChem CID109320388
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H18N4O3/c1-3-6-18-16(22)13-9-11(2)19-17(21-13)20-12-4-5-14-15(10-12)24-8-7-23-14/h3-5,9-10H,1,6-8H2,2H3,(H,18,22)(H,19,20,21)
InChIKeyUEWDUDJISDPVCP-UHFFFAOYSA-N
XLogP2.22
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
2-(3,4-dichloroanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320398
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
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-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
2-(2,4-dichloroanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320399
2-(2,5-dimethoxyanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320356
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide (CID 109320388) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide is C=CCNC(=O)c1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide?
The InChIKey is UEWDUDJISDPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-6-18-16(22)13-9-11(2)19-17(21-13)20-12-4-5-14-15(10-12)24-8-7-23-14/h3-5,9-10H,1,6-8H2,2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).