4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol

C21H34BN3O2S — CID 144634077

IUPAC4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol
SMILESCC1(C)N=C([C@@H]2CCCN2)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CS
InChIInChI=1S/C20H30BN3O2.CH4S/c1-18(2)14-10-9-13(21-25-19(3,4)20(5,6)26-21)12-16(14)23-17(24-18)15-8-7-11-22-15;1-2/h9-10,12,15,22H,7-8,11H2,1-6H3,(H,23,24);2H,1H3/t15-;/m0./s1
InChIKeyXZYTYWPVRAXNSC-RSAXXLAASA-N
MW403.40 g/mol
LogP3.34
Rot. Bonds2

About 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol

4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol (PubChem CID 144634077) has the molecular formula C21H34BN3O2S and a molecular weight of 403.40 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol
PubChem CID144634077
Molecular FormulaC21H34BN3O2S
Molecular Weight403.40 g/mol
Exact Mass403.25
IUPAC Name4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol
SMILESCC1(C)N=C([C@@H]2CCCN2)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CS
InChIInChI=1S/C20H30BN3O2.CH4S/c1-18(2)14-10-9-13(21-25-19(3,4)20(5,6)26-21)12-16(14)23-17(24-18)15-8-7-11-22-15;1-2/h9-10,12,15,22H,7-8,11H2,1-6H3,(H,23,24);2H,1H3/t15-;/m0./s1
InChIKeyXZYTYWPVRAXNSC-RSAXXLAASA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76847918
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]
CID 123782822
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 53415979
(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 155744976
2-[(3R)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 99905930
2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 58449522
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
1'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901901
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol?
The IUPAC name of 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol (CID 144634077) is 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol.
What is the SMILES notation for 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol?
The canonical SMILES for 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol is CC1(C)N=C([C@@H]2CCCN2)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CS.
What is the InChIKey of 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol?
The InChIKey is XZYTYWPVRAXNSC-RSAXXLAASA-N. The full InChI is InChI=1S/C20H30BN3O2.CH4S/c1-18(2)14-10-9-13(21-25-19(3,4)20(5,6)26-21)12-16(14)23-17(24-18)15-8-7-11-22-15;1-2/h9-10,12,15,22H,7-8,11H2,1-6H3,(H,23,24);2H,1H3/t15-;/m0./s1.
What are the key properties of 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol?
4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol has a molecular weight of 403.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol is sourced from PubChem (CID 144634077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).