methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate

C21H24N2O3S — CID 135780451

IUPACmethyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSC34CC5CC(CC(C5)C3)C4)nc2c1
InChIInChI=1S/C21H24N2O3S/c1-26-20(25)15-2-3-16-17(7-15)22-18(23-19(16)24)11-27-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,22,23,24)
InChIKeyREASZMRUQPAAFD-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135780451) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135780451
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSC34CC5CC(CC(C5)C3)C4)nc2c1
InChIInChI=1S/C21H24N2O3S/c1-26-20(25)15-2-3-16-17(7-15)22-18(23-19(16)24)11-27-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,22,23,24)
InChIKeyREASZMRUQPAAFD-UHFFFAOYSA-N
XLogP3.91
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 2-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate (CID 135780451) is methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CSC34CC5CC(CC(C5)C3)C4)nc2c1.
What is the InChIKey of methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is REASZMRUQPAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-26-20(25)15-2-3-16-17(7-15)22-18(23-19(16)24)11-27-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135780451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).