6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine

C16H19BrFN5O2S — CID 163290533

IUPAC6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(NC2CCNCC2)n1
InChIInChI=1S/C16H19BrFN5O2S/c1-26(24,25)16-22-14(20-10-4-6-19-7-5-10)9-15(23-16)21-11-2-3-13(18)12(17)8-11/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyBZGJDKIARKHSJF-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.69
Rot. Bonds5

About 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine

6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine (PubChem CID 163290533) has the molecular formula C16H19BrFN5O2S and a molecular weight of 444.33 g/mol. Its IUPAC name is 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine
PubChem CID163290533
Molecular FormulaC16H19BrFN5O2S
Molecular Weight444.33 g/mol
Exact Mass443.04
IUPAC Name6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(NC2CCNCC2)n1
InChIInChI=1S/C16H19BrFN5O2S/c1-26(24,25)16-22-14(20-10-4-6-19-7-5-10)9-15(23-16)21-11-2-3-13(18)12(17)8-11/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyBZGJDKIARKHSJF-UHFFFAOYSA-N
XLogP2.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine (CID 163290533) is 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(NC2CCNCC2)n1.
What is the InChIKey of 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The InChIKey is BZGJDKIARKHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN5O2S/c1-26(24,25)16-22-14(20-10-4-6-19-7-5-10)9-15(23-16)21-11-2-3-13(18)12(17)8-11/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23).
What are the key properties of 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine has a molecular weight of 444.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 163290533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).