5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine

C27H29N5O2S — CID 58985638

IUPAC5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)cc3)n2)c1
InChIInChI=1S/C27H29N5O2S/c1-4-34-23-14-12-21(13-15-23)25-18-30-27(31-22-6-5-7-24(16-22)35(3,28)33)32-26(25)29-17-20-10-8-19(2)9-11-20/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyFTWNFJYRUCJGBA-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.24
Rot. Bonds9

About 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine

5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58985638) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58985638
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)cc3)n2)c1
InChIInChI=1S/C27H29N5O2S/c1-4-34-23-14-12-21(13-15-23)25-18-30-27(31-22-6-5-7-24(16-22)35(3,28)33)32-26(25)29-17-20-10-8-19(2)9-11-20/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyFTWNFJYRUCJGBA-UHFFFAOYSA-N
XLogP6.24
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 5271326
CID 5271326
CID 52946428
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CID 44532692
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CID 49830632
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CID 167079756
CID 167079756
CID 169491048
CID 169491048
CID 134138404
CID 134138404
CID 134145999
CID 134145999
CID 134153774
CID 134153774
CID 137635471
CID 137635471
CID 467834
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CID 141726736
CID 141726736

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (CID 58985638) is 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)cc3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FTWNFJYRUCJGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-4-34-23-14-12-21(13-15-23)25-18-30-27(31-22-6-5-7-24(16-22)35(3,28)33)32-26(25)29-17-20-10-8-19(2)9-11-20/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 487.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-N-[(4-methylphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).