1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea

C20H24ClN7O2 — CID 121072680

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(-n3nc(C)cc3C)nc(C)n2)cc1Cl
InChIInChI=1S/C20H24ClN7O2/c1-12-9-13(2)28(27-12)19-11-18(24-14(3)25-19)22-7-8-23-20(29)26-15-5-6-17(30-4)16(21)10-15/h5-6,9-11H,7-8H2,1-4H3,(H,22,24,25)(H2,23,26,29)
InChIKeyCMWFMHVVQFEIRH-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.48
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea

1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121072680) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121072680
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(-n3nc(C)cc3C)nc(C)n2)cc1Cl
InChIInChI=1S/C20H24ClN7O2/c1-12-9-13(2)28(27-12)19-11-18(24-14(3)25-19)22-7-8-23-20(29)26-15-5-6-17(30-4)16(21)10-15/h5-6,9-11H,7-8H2,1-4H3,(H,22,24,25)(H2,23,26,29)
InChIKeyCMWFMHVVQFEIRH-UHFFFAOYSA-N
XLogP3.48
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072696
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121072683
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072688
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122293270
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
1-(5-chloro-2-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122292997
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
CID 70703873
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121072680) is 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is COc1ccc(NC(=O)NCCNc2cc(-n3nc(C)cc3C)nc(C)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is CMWFMHVVQFEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-12-9-13(2)28(27-12)19-11-18(24-14(3)25-19)22-7-8-23-20(29)26-15-5-6-17(30-4)16(21)10-15/h5-6,9-11H,7-8H2,1-4H3,(H,22,24,25)(H2,23,26,29).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 429.91 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121072680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).