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

C17H23ClN6O — CID 121074982

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2cc(N(C)C)nc(C)n2)c(Cl)c1
InChIInChI=1S/C17H23ClN6O/c1-11-5-6-14(13(18)9-11)23-17(25)20-8-7-19-15-10-16(24(3)4)22-12(2)21-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,21,22)(H2,20,23,25)
InChIKeySULRXARFYBWGAM-UHFFFAOYSA-N
MW362.87 g/mol
LogP3.05
Rot. Bonds6

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

1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121074982) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121074982
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2cc(N(C)C)nc(C)n2)c(Cl)c1
InChIInChI=1S/C17H23ClN6O/c1-11-5-6-14(13(18)9-11)23-17(25)20-8-7-19-15-10-16(24(3)4)22-12(2)21-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,21,22)(H2,20,23,25)
InChIKeySULRXARFYBWGAM-UHFFFAOYSA-N
XLogP3.05
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 47001063
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122293803
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-dimethylbenzamide
CID 50947118
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122293561
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122293004
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methylphenyl)propanamide
CID 122293663
1-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methylphenyl)urea
CID 121074944
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122287231

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121074982) is 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2cc(N(C)C)nc(C)n2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is SULRXARFYBWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-11-5-6-14(13(18)9-11)23-17(25)20-8-7-19-15-10-16(24(3)4)22-12(2)21-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,21,22)(H2,20,23,25).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 362.87 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121074982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).