1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea

C19H25ClN6O2 — CID 121075689

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H25ClN6O2/c1-13-3-4-15(12-16(13)20)24-19(27)22-6-5-21-18-23-14(2)11-17(25-18)26-7-9-28-10-8-26/h3-4,11-12H,5-10H2,1-2H3,(H,21,23,25)(H2,22,24,27)
InChIKeySOUFWTFSGKXIOZ-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.82
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 121075689) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
PubChem CID121075689
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H25ClN6O2/c1-13-3-4-15(12-16(13)20)24-19(27)22-6-5-21-18-23-14(2)11-17(25-18)26-7-9-28-10-8-26/h3-4,11-12H,5-10H2,1-2H3,(H,21,23,25)(H2,22,24,27)
InChIKeySOUFWTFSGKXIOZ-UHFFFAOYSA-N
XLogP2.82
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075692
1-(2-ethylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075703
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075261
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-phenylpropanamide
CID 121075251
1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075665

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea (CID 121075689) is 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea is Cc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is SOUFWTFSGKXIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-13-3-4-15(12-16(13)20)24-19(27)22-6-5-21-18-23-14(2)11-17(25-18)26-7-9-28-10-8-26/h3-4,11-12H,5-10H2,1-2H3,(H,21,23,25)(H2,22,24,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 404.90 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 121075689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).