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

C17H23ClN6O — CID 121074936

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCCNc1cc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)nc(C)n1
InChIInChI=1S/C17H23ClN6O/c1-4-19-15-10-16(23-12(3)22-15)20-7-8-21-17(25)24-13-6-5-11(2)14(18)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,24,25)(H2,19,20,22,23)
InChIKeyNXWCPZDPFVOTBS-UHFFFAOYSA-N
MW362.87 g/mol
LogP3.41
Rot. Bonds7

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

1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121074936) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121074936
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCCNc1cc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)nc(C)n1
InChIInChI=1S/C17H23ClN6O/c1-4-19-15-10-16(23-12(3)22-15)20-7-8-21-17(25)24-13-6-5-11(2)14(18)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,24,25)(H2,19,20,22,23)
InChIKeyNXWCPZDPFVOTBS-UHFFFAOYSA-N
XLogP3.41
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 53.41
H-Bond Donors ≤ 54
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-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methylphenyl)urea
CID 121074944
1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
CID 122325314
1-(3-chloro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307308
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 45497026
2,4-dichloro-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 121074568
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 45497028
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121074936) is 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is CCNc1cc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)nc(C)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is NXWCPZDPFVOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-4-19-15-10-16(23-12(3)22-15)20-7-8-21-17(25)24-13-6-5-11(2)14(18)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,24,25)(H2,19,20,22,23).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 362.87 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121074936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).