1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea

C28H27ClN6O2Si — CID 90002041

IUPAC1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
SMILESCc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc1
InChIInChI=1S/C28H27ClN6O2Si/c1-18-9-11-19(12-10-18)35-24(17-26(34-35)38(2,3)4)32-28(36)31-22-13-14-23(21-8-6-5-7-20(21)22)37-25-15-16-30-27(29)33-25/h5-17H,1-4H3,(H2,31,32,36)
InChIKeyUSIPKTNBMHDENU-UHFFFAOYSA-N
MW543.10 g/mol
LogP6.76
Rot. Bonds6

About 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea

1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea (PubChem CID 90002041) has the molecular formula C28H27ClN6O2Si and a molecular weight of 543.10 g/mol. Its IUPAC name is 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
PubChem CID90002041
Molecular FormulaC28H27ClN6O2Si
Molecular Weight543.10 g/mol
Exact Mass542.17
IUPAC Name1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
SMILESCc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc1
InChIInChI=1S/C28H27ClN6O2Si/c1-18-9-11-19(12-10-18)35-24(17-26(34-35)38(2,3)4)32-28(36)31-22-13-14-23(21-8-6-5-7-20(21)22)37-25-15-16-30-27(29)33-25/h5-17H,1-4H3,(H2,31,32,36)
InChIKeyUSIPKTNBMHDENU-UHFFFAOYSA-N
XLogP6.76
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]urea
CID 123534368
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605
1-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
CID 148740675
1-[4-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
CID 148555529
1-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11180295
3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332720
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
CID 46233982
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73330654
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
CID 58564824
1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
CID 137128789
1-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 123314936

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea (CID 90002041) is 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea is Cc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?
The InChIKey is USIPKTNBMHDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2Si/c1-18-9-11-19(12-10-18)35-24(17-26(34-35)38(2,3)4)32-28(36)31-22-13-14-23(21-8-6-5-7-20(21)22)37-25-15-16-30-27(29)33-25/h5-17H,1-4H3,(H2,31,32,36).
What are the key properties of 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?
1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea has a molecular weight of 543.10 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea is sourced from PubChem (CID 90002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).