2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine

C18H31N3S — CID 45170488

IUPAC2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine
SMILESCSCCCNC1CC(C)(C)Cc2nc(C(C)(C)C)ncc21
InChIInChI=1S/C18H31N3S/c1-17(2,3)16-20-12-13-14(19-8-7-9-22-6)10-18(4,5)11-15(13)21-16/h12,14,19H,7-11H2,1-6H3
InChIKeyZTZZSFPYTOGGTM-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.13
Rot. Bonds5

About 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine

2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine (PubChem CID 45170488) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine.

Molecular Properties

Compound Name2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine
PubChem CID45170488
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine
SMILESCSCCCNC1CC(C)(C)Cc2nc(C(C)(C)C)ncc21
InChIInChI=1S/C18H31N3S/c1-17(2,3)16-20-12-13-14(19-8-7-9-22-6)10-18(4,5)11-15(13)21-16/h12,14,19H,7-11H2,1-6H3
InChIKeyZTZZSFPYTOGGTM-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5,6,7,8-tetrahydroquinazolin-6-amine
CID 16228810
2-Methyl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 54593134
N~1~-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-N~2~,N~2~-dimethylglycinamide
CID 45202946
N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(dimethylamino)butanamide
CID 45245336
N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(methylamino)acetamide
CID 72857480
2-amino-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
CID 72868715
8-(methylsulfanylmethyl)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
CID 14552487
(5S)-2-tert-butyl-N-(cyclopropylmethyl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
CID 25370578
(5S)-5-N-cyclopentyl-2-N,2-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
CID 25379082
(5S)-2-tert-butyl-7,7-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-6,8-dihydro-5H-quinazolin-5-amine
CID 42519495
2-N,2-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
CID 62008674
4-N-[(5S)-2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 97138193

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine?
The IUPAC name of 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine (CID 45170488) is 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine.
What is the SMILES notation for 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine?
The canonical SMILES for 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine is CSCCCNC1CC(C)(C)Cc2nc(C(C)(C)C)ncc21.
What is the InChIKey of 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine?
The InChIKey is ZTZZSFPYTOGGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-17(2,3)16-20-12-13-14(19-8-7-9-22-6)10-18(4,5)11-15(13)21-16/h12,14,19H,7-11H2,1-6H3.
What are the key properties of 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine?
2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine has a molecular weight of 321.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7,7-dimethyl-N-(3-methylsulfanylpropyl)-6,8-dihydro-5H-quinazolin-5-amine is sourced from PubChem (CID 45170488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).