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

C25H27N5O3S — CID 58985763

IUPAC5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)o3)n2)c1
InChIInChI=1S/C25H27N5O3S/c1-4-32-20-12-9-18(10-13-20)23-16-28-25(29-19-6-5-7-22(14-19)34(3,26)31)30-24(23)27-15-21-11-8-17(2)33-21/h5-14,16,26H,4,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyASUKNVHGULEITE-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.83
Rot. Bonds9

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

5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58985763) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58985763
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)o3)n2)c1
InChIInChI=1S/C25H27N5O3S/c1-4-32-20-12-9-18(10-13-20)23-16-28-25(29-19-6-5-7-22(14-19)34(3,26)31)30-24(23)27-15-21-11-8-17(2)33-21/h5-14,16,26H,4,15H2,1-3H3,(H2,27,28,29,30)
InChIKeyASUKNVHGULEITE-UHFFFAOYSA-N
XLogP5.83
TPSA113.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 90684621
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
CID 89325302
CID 89325302
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 58891379
CID 89325271
CID 89325271
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 91224353
CID 89325166
CID 89325166
CID 89325272
CID 89325272
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (CID 58985763) is 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(C)o3)n2)c1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ASUKNVHGULEITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-4-32-20-12-9-18(10-13-20)23-16-28-25(29-19-6-5-7-22(14-19)34(3,26)31)30-24(23)27-15-21-11-8-17(2)33-21/h5-14,16,26H,4,15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 477.59 g/mol, XLogP of 5.83, 9 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-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).