4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid

C27H26N4O5 — CID 22573873

IUPAC4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)O)n2)c2ccccc12
InChIInChI=1S/C27H26N4O5/c1-27(2,3)16-9-11-22(35-4)20(15-16)30-26(34)29-19-10-12-21(18-8-6-5-7-17(18)19)36-23-13-14-28-24(31-23)25(32)33/h5-15H,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyRHKHJEVMMWVAMP-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.07
Rot. Bonds6

About 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid

4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid (PubChem CID 22573873) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
PubChem CID22573873
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)O)n2)c2ccccc12
InChIInChI=1S/C27H26N4O5/c1-27(2,3)16-9-11-22(35-4)20(15-16)30-26(34)29-19-10-12-21(18-8-6-5-7-17(18)19)36-23-13-14-28-24(31-23)25(32)33/h5-15H,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyRHKHJEVMMWVAMP-UHFFFAOYSA-N
XLogP6.07
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid with MolForge

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10184638
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10298895
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
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 23505793
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 118181851
1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10303114
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
CID 118168334
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91068032

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid?
The IUPAC name of 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid (CID 22573873) is 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)O)n2)c2ccccc12.
What is the InChIKey of 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid?
The InChIKey is RHKHJEVMMWVAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-27(2,3)16-9-11-22(35-4)20(15-16)30-26(34)29-19-10-12-21(18-8-6-5-7-17(18)19)36-23-13-14-28-24(31-23)25(32)33/h5-15H,1-4H3,(H,32,33)(H2,29,30,34).
What are the key properties of 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid?
4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid is sourced from PubChem (CID 22573873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).