1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

C21H23ClN6O — CID 122296300

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C21H23ClN6O/c1-13-5-6-17(11-18(13)22)27-21(29)26-16-9-7-15(8-10-16)25-19-12-20(28(3)4)24-14(2)23-19/h5-12H,1-4H3,(H,23,24,25)(H2,26,27,29)
InChIKeyXGMDBINUKMOWAC-UHFFFAOYSA-N
MW410.91 g/mol
LogP5.20
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122296300) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID122296300
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C21H23ClN6O/c1-13-5-6-17(11-18(13)22)27-21(29)26-16-9-7-15(8-10-16)25-19-12-20(28(3)4)24-14(2)23-19/h5-12H,1-4H3,(H,23,24,25)(H2,26,27,29)
InChIKeyXGMDBINUKMOWAC-UHFFFAOYSA-N
XLogP5.20
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748072
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748175
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 50748403
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
4-tert-butyl-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 50748478
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]formamide
CID 168651654
1-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
CID 122287217
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 122296300) is 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc(N(C)C)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is XGMDBINUKMOWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-5-6-17(11-18(13)22)27-21(29)26-16-9-7-15(8-10-16)25-19-12-20(28(3)4)24-14(2)23-19/h5-12H,1-4H3,(H,23,24,25)(H2,26,27,29).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 410.91 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122296300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).