1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea

C28H30N4O3 — CID 10298895

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(C)n2)c2ccccc12
InChIInChI=1S/C28H30N4O3/c1-17-15-26(30-18(2)29-17)35-24-14-12-22(20-9-7-8-10-21(20)24)31-27(33)32-23-16-19(28(3,4)5)11-13-25(23)34-6/h7-16H,1-6H3,(H2,31,32,33)
InChIKeyNNQSODCEAIUKGL-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.99
Rot. Bonds5

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea (PubChem CID 10298895) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
PubChem CID10298895
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(C)n2)c2ccccc12
InChIInChI=1S/C28H30N4O3/c1-17-15-26(30-18(2)29-17)35-24-14-12-22(20-9-7-8-10-21(20)24)31-27(33)32-23-16-19(28(3,4)5)11-13-25(23)34-6/h7-16H,1-6H3,(H2,31,32,33)
InChIKeyNNQSODCEAIUKGL-UHFFFAOYSA-N
XLogP6.99
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10166597
4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
CID 22573873
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10184638
1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 143179688
1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 22507003
1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
CID 159241776
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505807
1-(5-tert-butyl-2-methylphenyl)-3-(4-pyridin-4-yloxynaphthalen-1-yl)urea
CID 10180771
1-(2-cyclohexylcyclopropyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10202991
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 158294201
tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
CID 20768855

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea (CID 10298895) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(C)n2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The InChIKey is NNQSODCEAIUKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-15-26(30-18(2)29-17)35-24-14-12-22(20-9-7-8-10-21(20)24)31-27(33)32-23-16-19(28(3,4)5)11-13-25(23)34-6/h7-16H,1-6H3,(H2,31,32,33).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea has a molecular weight of 470.57 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea is sourced from PubChem (CID 10298895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).