methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H28N4O3S — CID 135811872

IUPACmethyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/[C@H](C)CCCC(C)C)nc2c1
InChIInChI=1S/C20H28N4O3S/c1-12(2)6-5-7-13(3)22-20(21)28-11-17-23-16-10-14(19(26)27-4)8-9-15(16)18(25)24-17/h8-10,12-13H,5-7,11H2,1-4H3,(H2,21,22)(H,23,24,25)/t13-/m1/s1
InChIKeyVZFZUOQHENXYTA-CYBMUJFWSA-N
MW404.54 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135811872) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135811872
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Namemethyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/[C@H](C)CCCC(C)C)nc2c1
InChIInChI=1S/C20H28N4O3S/c1-12(2)6-5-7-13(3)22-20(21)28-11-17-23-16-10-14(19(26)27-4)8-9-15(16)18(25)24-17/h8-10,12-13H,5-7,11H2,1-4H3,(H2,21,22)(H,23,24,25)/t13-/m1/s1
InChIKeyVZFZUOQHENXYTA-CYBMUJFWSA-N
XLogP3.47
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
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-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135811872) is methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/[C@H](C)CCCC(C)C)nc2c1.
What is the InChIKey of methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is VZFZUOQHENXYTA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)6-5-7-13(3)22-20(21)28-11-17-23-16-10-14(19(26)27-4)8-9-15(16)18(25)24-17/h8-10,12-13H,5-7,11H2,1-4H3,(H2,21,22)(H,23,24,25)/t13-/m1/s1.
What are the key properties of methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135811872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).