2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide

C18H16F3N7O5 — CID 154973794

IUPAC2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OCC(N)=O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C18H16F3N7O5/c1-32-13-10(33-6-11(22)29)3-2-9-12(13)26-17(28(15(9)31)7-18(19,20)21)27-14(30)8-4-24-16(23)25-5-8/h2-5H,6-7H2,1H3,(H2,22,29)(H2,23,24,25)(H,26,27,30)
InChIKeyDRHONHSJKWJFEI-UHFFFAOYSA-N
MW467.36 g/mol
LogP0.46
Rot. Bonds7

About 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154973794) has the molecular formula C18H16F3N7O5 and a molecular weight of 467.36 g/mol. Its IUPAC name is 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154973794
Molecular FormulaC18H16F3N7O5
Molecular Weight467.36 g/mol
Exact Mass467.12
IUPAC Name2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OCC(N)=O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C18H16F3N7O5/c1-32-13-10(33-6-11(22)29)3-2-9-12(13)26-17(28(15(9)31)7-18(19,20)21)27-14(30)8-4-24-16(23)25-5-8/h2-5H,6-7H2,1H3,(H2,22,29)(H2,23,24,25)(H,26,27,30)
InChIKeyDRHONHSJKWJFEI-UHFFFAOYSA-N
XLogP0.46
TPSA177.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide (CID 154973794) is 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(OCC(N)=O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is DRHONHSJKWJFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O5/c1-32-13-10(33-6-11(22)29)3-2-9-12(13)26-17(28(15(9)31)7-18(19,20)21)27-14(30)8-4-24-16(23)25-5-8/h2-5H,6-7H2,1H3,(H2,22,29)(H2,23,24,25)(H,26,27,30).
What are the key properties of 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 467.36 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[7-(2-amino-2-oxoethoxy)-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).