4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid

C24H21N3O3 — CID 15837819

IUPAC4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CC=C(c2cncnc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H21N3O3/c1-24(2)10-9-19(17-12-25-14-26-13-17)20-11-16(5-8-21(20)24)22(28)27-18-6-3-15(4-7-18)23(29)30/h3-9,11-14H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHKCMPDHZWRXVDI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.54
Rot. Bonds4

About 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid

4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 15837819) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
PubChem CID15837819
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CC=C(c2cncnc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H21N3O3/c1-24(2)10-9-19(17-12-25-14-26-13-17)20-11-16(5-8-21(20)24)22(28)27-18-6-3-15(4-7-18)23(29)30/h3-9,11-14H,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHKCMPDHZWRXVDI-UHFFFAOYSA-N
XLogP4.54
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

4-[[8-(furan-3-yl)-5,5-dimethyl-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 15837821
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
CID 21307497
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
CID 69195071
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
N-(4-pyrimidin-5-ylphenyl)pyridine-4-carboxamide
CID 110461708

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid (CID 15837819) is 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid is CC1(C)CC=C(c2cncnc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is HKCMPDHZWRXVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-24(2)10-9-19(17-12-25-14-26-13-17)20-11-16(5-8-21(20)24)22(28)27-18-6-3-15(4-7-18)23(29)30/h3-9,11-14H,10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 15837819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).