1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea

C20H18ClN7O6S2 — CID 67966380

IUPAC1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(C)s4)c(OC)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H18ClN7O6S2/c1-9-12(21)7-15(35-9)36(32,33)27-19(30)24-14-8-23-18(26-16(14)34-3)28-17(29)11-5-4-10(22-2)6-13(11)25-20(28)31/h4-8,22H,1-3H3,(H,25,31)(H2,24,27,30)
InChIKeyDXELVIRKNUFKMQ-UHFFFAOYSA-N
MW551.99 g/mol
LogP2.05
Rot. Bonds6

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea (PubChem CID 67966380) has the molecular formula C20H18ClN7O6S2 and a molecular weight of 551.99 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea
PubChem CID67966380
Molecular FormulaC20H18ClN7O6S2
Molecular Weight551.99 g/mol
Exact Mass551.04
IUPAC Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(C)s4)c(OC)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H18ClN7O6S2/c1-9-12(21)7-15(35-9)36(32,33)27-19(30)24-14-8-23-18(26-16(14)34-3)28-17(29)11-5-4-10(22-2)6-13(11)25-20(28)31/h4-8,22H,1-3H3,(H,25,31)(H2,24,27,30)
InChIKeyDXELVIRKNUFKMQ-UHFFFAOYSA-N
XLogP2.05
TPSA177.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea?
The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea (CID 67966380) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea?
The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea is CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(C)s4)c(OC)n3)c(=O)[nH]c2c1.
What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea?
The InChIKey is DXELVIRKNUFKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O6S2/c1-9-12(21)7-15(35-9)36(32,33)27-19(30)24-14-8-23-18(26-16(14)34-3)28-17(29)11-5-4-10(22-2)6-13(11)25-20(28)31/h4-8,22H,1-3H3,(H,25,31)(H2,24,27,30).
What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea?
1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea has a molecular weight of 551.99 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]urea is sourced from PubChem (CID 67966380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).