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

C21H23ClN6O2 — CID 121075626

IUPAC1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN6O2/c1-14-13-19(26-15-7-9-16(30-2)10-8-15)28-20(25-14)23-11-12-24-21(29)27-18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H2,24,27,29)(H2,23,25,26,28)
InChIKeyHKFMSLNRUHULOY-UHFFFAOYSA-N
MW426.91 g/mol
LogP4.42
Rot. Bonds8

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

1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea (PubChem CID 121075626) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
PubChem CID121075626
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN6O2/c1-14-13-19(26-15-7-9-16(30-2)10-8-15)28-20(25-14)23-11-12-24-21(29)27-18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H2,24,27,29)(H2,23,25,26,28)
InChIKeyHKFMSLNRUHULOY-UHFFFAOYSA-N
XLogP4.42
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
CID 53047962
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide
CID 121075125

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea (CID 121075626) is 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea is COc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
The InChIKey is HKFMSLNRUHULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-14-13-19(26-15-7-9-16(30-2)10-8-15)28-20(25-14)23-11-12-24-21(29)27-18-6-4-3-5-17(18)22/h3-10,13H,11-12H2,1-2H3,(H2,24,27,29)(H2,23,25,26,28).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea?
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea has a molecular weight of 426.91 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 121075626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).