4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine

C19H20ClN5S — CID 67389770

IUPAC4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
SMILESCSCC(C)Nc1nccc(-c2ccnc(Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C19H20ClN5S/c1-13(12-26-2)23-19-22-9-7-17(25-19)14-6-8-21-18(10-14)24-16-5-3-4-15(20)11-16/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyHDFREQVBHPDJKB-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.10
Rot. Bonds7

About 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine

4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine (PubChem CID 67389770) has the molecular formula C19H20ClN5S and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
PubChem CID67389770
Molecular FormulaC19H20ClN5S
Molecular Weight385.92 g/mol
Exact Mass385.11
IUPAC Name4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
SMILESCSCC(C)Nc1nccc(-c2ccnc(Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C19H20ClN5S/c1-13(12-26-2)23-19-22-9-7-17(25-19)14-6-8-21-18(10-14)24-16-5-3-4-15(20)11-16/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyHDFREQVBHPDJKB-UHFFFAOYSA-N
XLogP5.10
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-4-[2-(2-propan-2-ylidenehydrazinyl)-4-pyridinyl]pyrimidin-2-amine
CID 142249187
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethyl acetate
CID 67365198
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine
CID 140967082
4-[2-(3-fluoroanilino)-4-pyridinyl]-N-(2-methoxypropyl)pyrimidin-2-amine
CID 67388887
4-methyl-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
CID 115637582
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
N-(3-chlorophenyl)-4-[2-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-amine
CID 11509378
N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
CID 11257563

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine (CID 67389770) is 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine is CSCC(C)Nc1nccc(-c2ccnc(Nc3cccc(Cl)c3)c2)n1.
What is the InChIKey of 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The InChIKey is HDFREQVBHPDJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5S/c1-13(12-26-2)23-19-22-9-7-17(25-19)14-6-8-21-18(10-14)24-16-5-3-4-15(20)11-16/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine has a molecular weight of 385.92 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 67389770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).