methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

C19H24N2O5S — CID 7957610

IUPACmethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(SC[C@H]3CCOCO3)nc2c1
InChIInChI=1S/C19H24N2O5S/c1-12(2)9-21-17(22)15-5-4-13(18(23)24-3)8-16(15)20-19(21)27-10-14-6-7-25-11-26-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3/t14-/m1/s1
InChIKeyGZFUXUFJNFWCOB-CQSZACIVSA-N
MW392.48 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 7957610) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID7957610
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(SC[C@H]3CCOCO3)nc2c1
InChIInChI=1S/C19H24N2O5S/c1-12(2)9-21-17(22)15-5-4-13(18(23)24-3)8-16(15)20-19(21)27-10-14-6-7-25-11-26-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3/t14-/m1/s1
InChIKeyGZFUXUFJNFWCOB-CQSZACIVSA-N
XLogP2.69
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849047
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849050
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 7848890
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849075
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (CID 7957610) is methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(C)C)c(SC[C@H]3CCOCO3)nc2c1.
What is the InChIKey of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is GZFUXUFJNFWCOB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12(2)9-21-17(22)15-5-4-13(18(23)24-3)8-16(15)20-19(21)27-10-14-6-7-25-11-26-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).