1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine

C20H14ClF3N6S2 — CID 166081924

IUPAC1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1ncc2ncnc(Nc3c(F)c(F)cc(NSc4cccc(C)c4Cl)c3F)c2n1
InChIInChI=1S/C20H14ClF3N6S2/c1-9-4-3-5-13(14(9)21)32-30-11-6-10(22)15(23)18(16(11)24)28-19-17-12(26-8-27-19)7-25-20(29-17)31-2/h3-8,30H,1-2H3,(H,26,27,28)
InChIKeyNHOUATJMKBGLOH-UHFFFAOYSA-N
MW494.96 g/mol
LogP6.38
Rot. Bonds6

About 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine

1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 166081924) has the molecular formula C20H14ClF3N6S2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
PubChem CID166081924
Molecular FormulaC20H14ClF3N6S2
Molecular Weight494.96 g/mol
Exact Mass494.04
IUPAC Name1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1ncc2ncnc(Nc3c(F)c(F)cc(NSc4cccc(C)c4Cl)c3F)c2n1
InChIInChI=1S/C20H14ClF3N6S2/c1-9-4-3-5-13(14(9)21)32-30-11-6-10(22)15(23)18(16(11)24)28-19-17-12(26-8-27-19)7-25-20(29-17)31-2/h3-8,30H,1-2H3,(H,26,27,28)
InChIKeyNHOUATJMKBGLOH-UHFFFAOYSA-N
XLogP6.38
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-Amino-4-methylpiperidin-1-yl)pyrido[2,3-b]pyrazin-6-yl]sulfanyl-2-chlorobenzonitrile
CID 146554208
US12139488, Example 314
CID 172879113
N4-(3-chloro-4-methylphenyl)-N2-(4-fluorophenyl)pteridine-2,4-diamine
CID 16820945
N4-(3-chloro-4-methylphenyl)-N2-(3-fluorophenyl)pteridine-2,4-diamine
CID 16820946
N-(3-chloro-4-fluorophenyl)-6-phenylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709347
N-(3-chloro-4-fluorophenyl)-6-(methylthio)pyrimido[5,4-d]pyrimidin-4-amine
CID 21830556
4-(2-Chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 25115687
[6-(3-Chloro-4-fluoro-phenyl)-2-methylsulfanyl-pteridin-4-yl]-(2,2,2-trifluoro-ethyl)-amine
CID 57445971
4-(3-Chloro-4-(1-methyl-1H-imidazol-2-ylthio)anilino)-5-fluoroquinazoline
CID 57501929
2-(2-chlorophenyl)-N-[(Z)-1-(3,5-difluorophenyl)-2-methylbut-1-enyl]pyrido[3,4-d]pyrimidin-4-amine
CID 89357981
(4S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 118884939
(4S,5S)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-4,5,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488050

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine (CID 166081924) is 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine is CSc1ncc2ncnc(Nc3c(F)c(F)cc(NSc4cccc(C)c4Cl)c3F)c2n1.
What is the InChIKey of 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is NHOUATJMKBGLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6S2/c1-9-4-3-5-13(14(9)21)32-30-11-6-10(22)15(23)18(16(11)24)28-19-17-12(26-8-27-19)7-25-20(29-17)31-2/h3-8,30H,1-2H3,(H,26,27,28).
What are the key properties of 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 494.96 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-3-methylphenyl)sulfanyl-2,4,5-trifluoro-3-N-(6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 166081924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).