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

C20H21ClN6O — CID 50748072

IUPAC1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H21ClN6O/c1-13-22-18(12-19(23-13)27(2)3)24-15-7-9-16(10-8-15)25-20(28)26-17-6-4-5-14(21)11-17/h4-12H,1-3H3,(H,22,23,24)(H2,25,26,28)
InChIKeyIDQYTIKSQWBOFO-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.89
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 50748072) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID50748072
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H21ClN6O/c1-13-22-18(12-19(23-13)27(2)3)24-15-7-9-16(10-8-15)25-20(28)26-17-6-4-5-14(21)11-17/h4-12H,1-3H3,(H,22,23,24)(H2,25,26,28)
InChIKeyIDQYTIKSQWBOFO-UHFFFAOYSA-N
XLogP4.89
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296300
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
1-(3-chlorophenyl)-3-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122317050
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748175
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 50748403
4-N-(3-chlorophenyl)-6-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 112877996
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 50748564
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
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
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 50748072) is 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(N(C)C)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is IDQYTIKSQWBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-13-22-18(12-19(23-13)27(2)3)24-15-7-9-16(10-8-15)25-20(28)26-17-6-4-5-14(21)11-17/h4-12H,1-3H3,(H,22,23,24)(H2,25,26,28).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 396.88 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 50748072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).