2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide

C18H22N4O3 — CID 109320582

IUPAC2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNc1nc(C)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-7-19-18-20-12(2)10-14(22-18)17(23)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQZBYZLPBCHRHOU-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.02
Rot. Bonds6

About 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide

2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109320582) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109320582
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNc1nc(C)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-3-4-7-19-18-20-12(2)10-14(22-18)17(23)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQZBYZLPBCHRHOU-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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

N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
2-(butylamino)-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320526
2-(butylamino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109320503
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109329961
2-(butylamino)-6-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109320521
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319223
2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109320536
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336027
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide (CID 109320582) is 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide is CCCCNc1nc(C)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is QZBYZLPBCHRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-7-19-18-20-12(2)10-14(22-18)17(23)21-13-5-6-15-16(11-13)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide?
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).