2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide

C16H13F3N6O4 — CID 154973702

IUPAC2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC(F)(F)F)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H13F3N6O4/c1-25-13(27)8-3-4-9(29-16(17,18)19)11(28-2)10(8)23-15(25)24-12(26)7-5-21-14(20)22-6-7/h3-6H,1-2H3,(H2,20,21,22)(H,23,24,26)
InChIKeyZCDKALVZOSSYLH-UHFFFAOYSA-N
MW410.31 g/mol
LogP1.47
Rot. Bonds4

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

2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154973702) has the molecular formula C16H13F3N6O4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154973702
Molecular FormulaC16H13F3N6O4
Molecular Weight410.31 g/mol
Exact Mass410.10
IUPAC Name2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC(F)(F)F)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H13F3N6O4/c1-25-13(27)8-3-4-9(29-16(17,18)19)11(28-2)10(8)23-15(25)24-12(26)7-5-21-14(20)22-6-7/h3-6H,1-2H3,(H2,20,21,22)(H,23,24,26)
InChIKeyZCDKALVZOSSYLH-UHFFFAOYSA-N
XLogP1.47
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide (CID 154973702) is 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(OC(F)(F)F)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is ZCDKALVZOSSYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O4/c1-25-13(27)8-3-4-9(29-16(17,18)19)11(28-2)10(8)23-15(25)24-12(26)7-5-21-14(20)22-6-7/h3-6H,1-2H3,(H2,20,21,22)(H,23,24,26).
What are the key properties of 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[8-methoxy-3-methyl-4-oxo-7-(trifluoromethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).