6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

C26H28N6O2S — CID 11454617

IUPAC6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H28N6O2S/c1-32(21-6-4-3-5-7-21)17-23-24(25(27)31-26(28)30-23)19-10-12-20(13-11-19)29-16-18-8-14-22(15-9-18)35(2,33)34/h3-15,29H,16-17H2,1-2H3,(H4,27,28,30,31)
InChIKeyZVQNYKZBGIWMBC-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.96
Rot. Bonds8

About 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11454617) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11454617
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H28N6O2S/c1-32(21-6-4-3-5-7-21)17-23-24(25(27)31-26(28)30-23)19-10-12-20(13-11-19)29-16-18-8-14-22(15-9-18)35(2,33)34/h3-15,29H,16-17H2,1-2H3,(H4,27,28,30,31)
InChIKeyZVQNYKZBGIWMBC-UHFFFAOYSA-N
XLogP3.96
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (CID 11454617) is 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is CN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1.
What is the InChIKey of 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZVQNYKZBGIWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-32(21-6-4-3-5-7-21)17-23-24(25(27)31-26(28)30-23)19-10-12-20(13-11-19)29-16-18-8-14-22(15-9-18)35(2,33)34/h3-15,29H,16-17H2,1-2H3,(H4,27,28,30,31).
What are the key properties of 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 488.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(N-methylanilino)methyl]-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).