4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate

C26H35N5O8S — CID 174681862

IUPAC4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate
SMILESCCCCOC(=O)N(n1c(=O)c2cc(-c3ccnn3C)c(C(C)C)cc2n(CCCCOC=O)c1=O)S(C)(=O)=O
InChIInChI=1S/C26H35N5O8S/c1-6-7-14-39-26(35)31(40(5,36)37)30-24(33)21-15-20(22-10-11-27-28(22)4)19(18(2)3)16-23(21)29(25(30)34)12-8-9-13-38-17-32/h10-11,15-18H,6-9,12-14H2,1-5H3
InChIKeyVFZJBCRBXPRFFM-UHFFFAOYSA-N
MW577.66 g/mol
LogP2.47
Rot. Bonds13

About 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate

4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate (PubChem CID 174681862) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate.

Molecular Properties

Compound Name4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate
PubChem CID174681862
Molecular FormulaC26H35N5O8S
Molecular Weight577.66 g/mol
Exact Mass577.22
IUPAC Name4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate
SMILESCCCCOC(=O)N(n1c(=O)c2cc(-c3ccnn3C)c(C(C)C)cc2n(CCCCOC=O)c1=O)S(C)(=O)=O
InChIInChI=1S/C26H35N5O8S/c1-6-7-14-39-26(35)31(40(5,36)37)30-24(33)21-15-20(22-10-11-27-28(22)4)19(18(2)3)16-23(21)29(25(30)34)12-8-9-13-38-17-32/h10-11,15-18H,6-9,12-14H2,1-5H3
InChIKeyVFZJBCRBXPRFFM-UHFFFAOYSA-N
XLogP2.47
TPSA151.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate?
The IUPAC name of 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate (CID 174681862) is 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate.
What is the SMILES notation for 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate?
The canonical SMILES for 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate is CCCCOC(=O)N(n1c(=O)c2cc(-c3ccnn3C)c(C(C)C)cc2n(CCCCOC=O)c1=O)S(C)(=O)=O.
What is the InChIKey of 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate?
The InChIKey is VFZJBCRBXPRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-6-7-14-39-26(35)31(40(5,36)37)30-24(33)21-15-20(22-10-11-27-28(22)4)19(18(2)3)16-23(21)29(25(30)34)12-8-9-13-38-17-32/h10-11,15-18H,6-9,12-14H2,1-5H3.
What are the key properties of 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate?
4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate has a molecular weight of 577.66 g/mol, XLogP of 2.47, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[butoxycarbonyl(methylsulfonyl)amino]-6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-ylquinazolin-1-yl]butyl formate is sourced from PubChem (CID 174681862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).