2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol

C23H21ClF5N3O2 — CID 87538486

IUPAC2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H21ClF5N3O2/c1-11-30-9-13-15(31-11)5-4-6-16(13)32-19-12-7-8-14(24)18(33)17(12)20(2,3)10-21(19,34)22(25,26)23(27,28)29/h4-9,19,32-34H,10H2,1-3H3
InChIKeyIVCACQNHCRSMLP-UHFFFAOYSA-N
MW501.88 g/mol
LogP6.06
Rot. Bonds3

About 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol

2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87538486) has the molecular formula C23H21ClF5N3O2 and a molecular weight of 501.88 g/mol. Its IUPAC name is 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87538486
Molecular FormulaC23H21ClF5N3O2
Molecular Weight501.88 g/mol
Exact Mass501.12
IUPAC Name2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cccc2n1
InChIInChI=1S/C23H21ClF5N3O2/c1-11-30-9-13-15(31-11)5-4-6-16(13)32-19-12-7-8-14(24)18(33)17(12)20(2,3)10-21(19,34)22(25,26)23(27,28)29/h4-9,19,32-34H,10H2,1-3H3
InChIKeyIVCACQNHCRSMLP-UHFFFAOYSA-N
XLogP6.06
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.88
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538101
(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 91425355
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(5R,6R)-2-chloro-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538622
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973211
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883
5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538566
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87540338
(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 69113174

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87538486) is 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cccc2n1.
What is the InChIKey of 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is IVCACQNHCRSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N3O2/c1-11-30-9-13-15(31-11)5-4-6-16(13)32-19-12-7-8-14(24)18(33)17(12)20(2,3)10-21(19,34)22(25,26)23(27,28)29/h4-9,19,32-34H,10H2,1-3H3.
What are the key properties of 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 501.88 g/mol, XLogP of 6.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87538486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).