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

C20H19N7O5S2 — CID 142210809

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)c4ccc(C)s4)c(OC)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N7O5S2/c1-10-4-7-15(33-10)34(31)26-19(29)23-14-9-22-18(25-16(14)32-3)27-17(28)12-6-5-11(21-2)8-13(12)24-20(27)30/h4-9,21H,1-3H3,(H,24,30)(H2,23,26,29)
InChIKeyXVDFRMUOHXDONF-UHFFFAOYSA-N
MW501.55 g/mol
LogP1.73
Rot. Bonds6

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

1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea (PubChem CID 142210809) has the molecular formula C20H19N7O5S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea.

Molecular Properties

Compound Name1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea
PubChem CID142210809
Molecular FormulaC20H19N7O5S2
Molecular Weight501.55 g/mol
Exact Mass501.09
IUPAC Name1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)c4ccc(C)s4)c(OC)n3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N7O5S2/c1-10-4-7-15(33-10)34(31)26-19(29)23-14-9-22-18(25-16(14)32-3)27-17(28)12-6-5-11(21-2)8-13(12)24-20(27)30/h4-9,21H,1-3H3,(H,24,30)(H2,23,26,29)
InChIKeyXVDFRMUOHXDONF-UHFFFAOYSA-N
XLogP1.73
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea?
The IUPAC name of 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea (CID 142210809) is 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea.
What is the SMILES notation for 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea?
The canonical SMILES for 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea is CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)c4ccc(C)s4)c(OC)n3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea?
The InChIKey is XVDFRMUOHXDONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5S2/c1-10-4-7-15(33-10)34(31)26-19(29)23-14-9-22-18(25-16(14)32-3)27-17(28)12-6-5-11(21-2)8-13(12)24-20(27)30/h4-9,21H,1-3H3,(H,24,30)(H2,23,26,29).
What are the key properties of 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea?
1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea has a molecular weight of 501.55 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-(5-methylthiophen-2-yl)sulfinylurea is sourced from PubChem (CID 142210809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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