1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea

C23H23N7O2 — CID 121072973

IUPAC1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H23N7O2/c1-3-32-20-11-9-19(10-12-20)29-23(31)28-18-7-5-17(6-8-18)27-21-15-22(26-16(2)25-21)30-14-4-13-24-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeySHHDFNJZACPURM-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.76
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea

1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 121072973) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID121072973
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H23N7O2/c1-3-32-20-11-9-19(10-12-20)29-23(31)28-18-7-5-17(6-8-18)27-21-15-22(26-16(2)25-21)30-14-4-13-24-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeySHHDFNJZACPURM-UHFFFAOYSA-N
XLogP4.76
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310042
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072961
1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072972
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
1-(3,5-dimethylphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310044
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 121072973) is 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is CCOc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is SHHDFNJZACPURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-3-32-20-11-9-19(10-12-20)29-23(31)28-18-7-5-17(6-8-18)27-21-15-22(26-16(2)25-21)30-14-4-13-24-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea?
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 429.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 121072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).