2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C27H29N5O2S — CID 91224353

IUPAC2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESC=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O2S/c1-4-34-23-15-13-21(14-16-23)25-18-29-27(30-22-11-8-12-24(17-22)35(3,28)33)31-26(25)32(2)19-20-9-6-5-7-10-20/h5-18H,3-4,19H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyBHCIHQSGYPBTCW-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.87
Rot. Bonds9

About 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 91224353) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID91224353
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESC=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(N(C)Cc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O2S/c1-4-34-23-15-13-21(14-16-23)25-18-29-27(30-22-11-8-12-24(17-22)35(3,28)33)31-26(25)32(2)19-20-9-6-5-7-10-20/h5-18H,3-4,19H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyBHCIHQSGYPBTCW-UHFFFAOYSA-N
XLogP4.87
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 90684621
[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
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
CID 91163227
CID 89325271
CID 89325271
ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 143608106
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
CID 89325302
CID 89325302
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
4-methoxy-5-(4-methoxyphenyl)-N-phenylpyrimidin-2-amine
CID 70485810

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 91224353) is 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is C=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(N(C)Cc3ccccc3)n2)c1.
What is the InChIKey of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is BHCIHQSGYPBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-4-34-23-15-13-21(14-16-23)25-18-29-27(30-22-11-8-12-24(17-22)35(3,28)33)31-26(25)32(2)19-20-9-6-5-7-10-20/h5-18H,3-4,19H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 487.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 91224353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).