1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea

C27H29ClN6O2 — CID 59151983

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ncnc(Cl)c2C)cc1
InChIInChI=1S/C27H29ClN6O2/c1-17-10-12-20(13-11-17)34-23(14-22(33-34)27(3,4)5)32-26(35)29-15-19-8-6-7-9-21(19)36-25-18(2)24(28)30-16-31-25/h6-14,16H,15H2,1-5H3,(H2,29,32,35)
InChIKeyCLNCKKNHQNMBHN-UHFFFAOYSA-N
MW505.02 g/mol
LogP6.34
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151983) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151983
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ncnc(Cl)c2C)cc1
InChIInChI=1S/C27H29ClN6O2/c1-17-10-12-20(13-11-17)34-23(14-22(33-34)27(3,4)5)32-26(35)29-15-19-8-6-7-9-21(19)36-25-18(2)24(28)30-16-31-25/h6-14,16H,15H2,1-5H3,(H2,29,32,35)
InChIKeyCLNCKKNHQNMBHN-UHFFFAOYSA-N
XLogP6.34
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59151778
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
CID 141473128
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
CID 59151802
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
CID 59151932
1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
CID 59151897
1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 24876242
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021148

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151983) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ncnc(Cl)c2C)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is CLNCKKNHQNMBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-17-10-12-20(13-11-17)34-23(14-22(33-34)27(3,4)5)32-26(35)29-15-19-8-6-7-9-21(19)36-25-18(2)24(28)30-16-31-25/h6-14,16H,15H2,1-5H3,(H2,29,32,35).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 505.02 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).