2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine

C26H30N6O3S2 — CID 122635351

IUPAC2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H30N6O3S2/c1-5-32(6-2)25-23(35-4)24(27-22-16-18(3)30-31-22)28-26(29-25)36-20-12-14-21(15-13-20)37(33,34)17-19-10-8-7-9-11-19/h7-16H,5-6,17H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyJJVKAMSHGFYVOW-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.23
Rot. Bonds11

About 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine

2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine (PubChem CID 122635351) has the molecular formula C26H30N6O3S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
PubChem CID122635351
Molecular FormulaC26H30N6O3S2
Molecular Weight538.70 g/mol
Exact Mass538.18
IUPAC Name2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H30N6O3S2/c1-5-32(6-2)25-23(35-4)24(27-22-16-18(3)30-31-22)28-26(29-25)36-20-12-14-21(15-13-20)37(33,34)17-19-10-8-7-9-11-19/h7-16H,5-6,17H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyJJVKAMSHGFYVOW-UHFFFAOYSA-N
XLogP5.23
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine (CID 122635351) is 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine is CCN(CC)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The InChIKey is JJVKAMSHGFYVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S2/c1-5-32(6-2)25-23(35-4)24(27-22-16-18(3)30-31-22)28-26(29-25)36-20-12-14-21(15-13-20)37(33,34)17-19-10-8-7-9-11-19/h7-16H,5-6,17H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine has a molecular weight of 538.70 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 122635351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).