4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine

C18H17BrN4O4S — CID 66931292

IUPAC4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(NC2=NC(N)(c3cc(Br)cc4c3OCO4)C=CN2)c1
InChIInChI=1S/C18H17BrN4O4S/c1-28(24,25)13-4-2-3-12(9-13)22-17-21-6-5-18(20,23-17)14-7-11(19)8-15-16(14)27-10-26-15/h2-9H,10,20H2,1H3,(H2,21,22,23)
InChIKeyYVJFGVVCKMKYRX-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.28
Rot. Bonds3

About 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine

4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine (PubChem CID 66931292) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
PubChem CID66931292
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(NC2=NC(N)(c3cc(Br)cc4c3OCO4)C=CN2)c1
InChIInChI=1S/C18H17BrN4O4S/c1-28(24,25)13-4-2-3-12(9-13)22-17-21-6-5-18(20,23-17)14-7-11(19)8-15-16(14)27-10-26-15/h2-9H,10,20H2,1H3,(H2,21,22,23)
InChIKeyYVJFGVVCKMKYRX-UHFFFAOYSA-N
XLogP2.28
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine (CID 66931292) is 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(NC2=NC(N)(c3cc(Br)cc4c3OCO4)C=CN2)c1.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is YVJFGVVCKMKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-28(24,25)13-4-2-3-12(9-13)22-17-21-6-5-18(20,23-17)14-7-11(19)8-15-16(14)27-10-26-15/h2-9H,10,20H2,1H3,(H2,21,22,23).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine?
4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 465.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 66931292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).