4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine

C19H25N9OS — CID 58985703

IUPAC4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3nnnn3C)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C19H25N9OS/c1-28-18(25-26-27-28)16-12-21-19(24-17(16)22-13-6-4-3-5-7-13)23-14-8-10-15(11-9-14)30(2,20)29/h8-13,20H,3-7H2,1-2H3,(H2,21,22,23,24)
InChIKeyYTUYKCOZZJCWSV-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.19
Rot. Bonds6

About 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 58985703) has the molecular formula C19H25N9OS and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID58985703
Molecular FormulaC19H25N9OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3nnnn3C)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C19H25N9OS/c1-28-18(25-26-27-28)16-12-21-19(24-17(16)22-13-6-4-3-5-7-13)23-14-8-10-15(11-9-14)30(2,20)29/h8-13,20H,3-7H2,1-2H3,(H2,21,22,23,24)
InChIKeyYTUYKCOZZJCWSV-UHFFFAOYSA-N
XLogP3.19
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine (CID 58985703) is 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1ccc(Nc2ncc(-c3nnnn3C)c(NC3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is YTUYKCOZZJCWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9OS/c1-28-18(25-26-27-28)16-12-21-19(24-17(16)22-13-6-4-3-5-7-13)23-14-8-10-15(11-9-14)30(2,20)29/h8-13,20H,3-7H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 427.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(1-methyltetrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58985703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).