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

C16H21ClN6O — CID 121074963

IUPAC1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)cc2)cc(N(C)C)n1
InChIInChI=1S/C16H21ClN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-6-4-12(17)5-7-13/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24)
InChIKeyJRRJSBOZHVNBGF-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.74
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121074963) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121074963
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)cc2)cc(N(C)C)n1
InChIInChI=1S/C16H21ClN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-6-4-12(17)5-7-13/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24)
InChIKeyJRRJSBOZHVNBGF-UHFFFAOYSA-N
XLogP2.74
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.74
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-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074982
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
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
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]-2-ethylbutanamide
CID 121074604
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
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]-2,4-dimethylbenzamide
CID 50947118
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296300
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748072

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121074963) is 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2ccc(Cl)cc2)cc(N(C)C)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is JRRJSBOZHVNBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-6-4-12(17)5-7-13/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 348.84 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121074963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).