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

C27H29N5O3S — CID 58985567

IUPAC5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3OC)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-4-35-22-14-12-19(13-15-22)24-18-30-27(31-21-9-7-10-23(16-21)36(3,28)33)32-26(24)29-17-20-8-5-6-11-25(20)34-2/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyHICJWFYJAQVLDW-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.94
Rot. Bonds10

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

5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58985567) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58985567
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3OC)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-4-35-22-14-12-19(13-15-22)24-18-30-27(31-21-9-7-10-23(16-21)36(3,28)33)32-26(24)29-17-20-8-5-6-11-25(20)34-2/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32)
InChIKeyHICJWFYJAQVLDW-UHFFFAOYSA-N
XLogP5.94
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (CID 58985567) is 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccccc3OC)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HICJWFYJAQVLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-4-35-22-14-12-19(13-15-22)24-18-30-27(31-21-9-7-10-23(16-21)36(3,28)33)32-26(24)29-17-20-8-5-6-11-25(20)34-2/h5-16,18,28H,4,17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 503.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).