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

C20H21ClN6O — CID 53047962

IUPAC1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1
InChIInChI=1S/C20H21ClN6O/c1-3-22-19-23-13(2)12-18(27-19)24-14-8-10-15(11-9-14)25-20(28)26-17-7-5-4-6-16(17)21/h4-12H,3H2,1-2H3,(H2,25,26,28)(H2,22,23,24,27)
InChIKeyFRGNPGHPYBQDOJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.26
Rot. Bonds6

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

1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 53047962) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID53047962
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1
InChIInChI=1S/C20H21ClN6O/c1-3-22-19-23-13(2)12-18(27-19)24-14-8-10-15(11-9-14)25-20(28)26-17-7-5-4-6-16(17)21/h4-12H,3H2,1-2H3,(H2,25,26,28)(H2,22,23,24,27)
InChIKeyFRGNPGHPYBQDOJ-UHFFFAOYSA-N
XLogP5.26
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 56921997
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenylbutanamide
CID 122325653
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
4-N-(3-chloro-2-methylphenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80762805
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
4-N-[(2-chlorophenyl)methyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80786647
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122325725
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea (CID 53047962) is 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea is CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is FRGNPGHPYBQDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-3-22-19-23-13(2)12-18(27-19)24-14-8-10-15(11-9-14)25-20(28)26-17-7-5-4-6-16(17)21/h4-12H,3H2,1-2H3,(H2,25,26,28)(H2,22,23,24,27).
What are the key properties of 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 396.88 g/mol, XLogP of 5.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 53047962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).