hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate

C22H29N5O6S — CID 67469857

IUPAChexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate
SMILESCCCCCCOC(=O)Nn1c(=O)c2cc(-c3ccnn3C)c(CC)cc2n(S(C)(=O)=O)c1=O
InChIInChI=1S/C22H29N5O6S/c1-5-7-8-9-12-33-21(29)24-26-20(28)17-14-16(18-10-11-23-25(18)3)15(6-2)13-19(17)27(22(26)30)34(4,31)32/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,29)
InChIKeyDNSCASYIIFAMJD-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.19
Rot. Bonds9

About hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate

hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate (PubChem CID 67469857) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate
PubChem CID67469857
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Namehexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate
SMILESCCCCCCOC(=O)Nn1c(=O)c2cc(-c3ccnn3C)c(CC)cc2n(S(C)(=O)=O)c1=O
InChIInChI=1S/C22H29N5O6S/c1-5-7-8-9-12-33-21(29)24-26-20(28)17-14-16(18-10-11-23-25(18)3)15(6-2)13-19(17)27(22(26)30)34(4,31)32/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,29)
InChIKeyDNSCASYIIFAMJD-UHFFFAOYSA-N
XLogP2.19
TPSA134.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755590
4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate
CID 174681862
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
CID 160996649
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
pentyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate
CID 54704266
4-(2-methylpyrazol-3-yl)-6-propylbenzene-1,3-diol
CID 143181839
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate
CID 130409232
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096

Frequently Asked Questions

What is the IUPAC name of hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate?
The IUPAC name of hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate (CID 67469857) is hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate.
What is the SMILES notation for hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate?
The canonical SMILES for hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate is CCCCCCOC(=O)Nn1c(=O)c2cc(-c3ccnn3C)c(CC)cc2n(S(C)(=O)=O)c1=O.
What is the InChIKey of hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate?
The InChIKey is DNSCASYIIFAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-5-7-8-9-12-33-21(29)24-26-20(28)17-14-16(18-10-11-23-25(18)3)15(6-2)13-19(17)27(22(26)30)34(4,31)32/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,29).
What are the key properties of hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate?
hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-1-methylsulfonyl-2,4-dioxoquinazolin-3-yl]carbamate is sourced from PubChem (CID 67469857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).