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

C17H20N4O3 — CID 109339973

IUPAC6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-3-6-18-16-10-13(19-11-20-16)17(22)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyCWHCKSGQVGKAAV-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.71
Rot. Bonds6

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

6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide (PubChem CID 109339973) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
PubChem CID109339973
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-3-6-18-16-10-13(19-11-20-16)17(22)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyCWHCKSGQVGKAAV-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348354
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
CID 109110742
6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109224700

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide (CID 109339973) is 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide is CCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The InChIKey is CWHCKSGQVGKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-3-6-18-16-10-13(19-11-20-16)17(22)21-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109339973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).