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

C19H17FN4O2 — CID 112873104

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4O2/c1-12-22-18(9-19(23-12)24-15-4-2-3-14(20)8-15)21-10-13-5-6-16-17(7-13)26-11-25-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyTZVJCTMHFWNPHE-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.01
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112873104) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112873104
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2cccc(F)c2)n1
InChIInChI=1S/C19H17FN4O2/c1-12-22-18(9-19(23-12)24-15-4-2-3-14(20)8-15)21-10-13-5-6-16-17(7-13)26-11-25-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyTZVJCTMHFWNPHE-UHFFFAOYSA-N
XLogP4.01
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
4-N-(3-fluorophenyl)-2-methyl-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871761
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine (CID 112873104) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine is Cc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2cccc(F)c2)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is TZVJCTMHFWNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-22-18(9-19(23-12)24-15-4-2-3-14(20)8-15)21-10-13-5-6-16-17(7-13)26-11-25-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 352.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112873104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).