4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C16H20N4O3 — CID 112886197

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N4O3/c1-21-8-2-6-17-16-18-7-5-15(20-16)19-10-12-3-4-13-14(9-12)23-11-22-13/h3-5,7,9H,2,6,8,10-11H2,1H3,(H2,17,18,19,20)
InChIKeyZQGUONXVGRMTEF-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.27
Rot. Bonds8

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886197) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886197
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N4O3/c1-21-8-2-6-17-16-18-7-5-15(20-16)19-10-12-3-4-13-14(9-12)23-11-22-13/h3-5,7,9H,2,6,8,10-11H2,1H3,(H2,17,18,19,20)
InChIKeyZQGUONXVGRMTEF-UHFFFAOYSA-N
XLogP2.27
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886197) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1nccc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is ZQGUONXVGRMTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-21-8-2-6-17-16-18-7-5-15(20-16)19-10-12-3-4-13-14(9-12)23-11-22-13/h3-5,7,9H,2,6,8,10-11H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 316.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).