4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine

C17H16N4O3 — CID 112871457

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccco2)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O3/c1-11-19-16(18-9-13-3-2-6-22-13)8-17(20-11)21-12-4-5-14-15(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21)
InChIKeyIWBGRBAIKNRLPU-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.46
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112871457) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112871457
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccco2)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O3/c1-11-19-16(18-9-13-3-2-6-22-13)8-17(20-11)21-12-4-5-14-15(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21)
InChIKeyIWBGRBAIKNRLPU-UHFFFAOYSA-N
XLogP3.46
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112871420
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
4-N-(2,6-dimethylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871390
6-N-(furan-2-ylmethyl)-2-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112871445
6-N-(furan-2-ylmethyl)-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112871463
4-N-(2-ethylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871392
4-N-(2-ethyl-6-methylphenyl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871395

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine (CID 112871457) is 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine is Cc1nc(NCc2ccco2)cc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is IWBGRBAIKNRLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-19-16(18-9-13-3-2-6-22-13)8-17(20-11)21-12-4-5-14-15(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 324.34 g/mol, XLogP of 3.46, 5 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-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112871457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).