1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea

C21H24N6OS — CID 56921997

IUPAC1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)n1
InChIInChI=1S/C21H24N6OS/c1-4-22-20-23-14(2)12-19(27-20)24-15-8-10-16(11-9-15)25-21(28)26-17-6-5-7-18(13-17)29-3/h5-13H,4H2,1-3H3,(H2,25,26,28)(H2,22,23,24,27)
InChIKeySTGVQMWUQMXVQN-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.33
Rot. Bonds7

About 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea

1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 56921997) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID56921997
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)n1
InChIInChI=1S/C21H24N6OS/c1-4-22-20-23-14(2)12-19(27-20)24-15-8-10-16(11-9-15)25-21(28)26-17-6-5-7-18(13-17)29-3/h5-13H,4H2,1-3H3,(H2,25,26,28)(H2,22,23,24,27)
InChIKeySTGVQMWUQMXVQN-UHFFFAOYSA-N
XLogP5.33
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea with MolForge

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Related Compounds

1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
CID 53047962
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122325817
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenylbutanamide
CID 122325653
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,3-dimethoxybenzamide
CID 122325626
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122325764
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 122325693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea (CID 56921997) is 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea is CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)n1.
What is the InChIKey of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is STGVQMWUQMXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-4-22-20-23-14(2)12-19(27-20)24-15-8-10-16(11-9-15)25-21(28)26-17-6-5-7-18(13-17)29-3/h5-13H,4H2,1-3H3,(H2,25,26,28)(H2,22,23,24,27).
What are the key properties of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 408.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 56921997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).