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

C16H13F3N6O4 — CID 154973797

IUPAC2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H13F3N6O4/c1-29-11-9(26)3-2-8-10(11)23-15(25(13(8)28)6-16(17,18)19)24-12(27)7-4-21-14(20)22-5-7/h2-5,26H,6H2,1H3,(H2,20,21,22)(H,23,24,27)
InChIKeyKFUCGHSNMPCJSI-UHFFFAOYSA-N
MW410.31 g/mol
LogP1.30
Rot. Bonds4

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

2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154973797) has the molecular formula C16H13F3N6O4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154973797
Molecular FormulaC16H13F3N6O4
Molecular Weight410.31 g/mol
Exact Mass410.10
IUPAC Name2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C16H13F3N6O4/c1-29-11-9(26)3-2-8-10(11)23-15(25(13(8)28)6-16(17,18)19)24-12(27)7-4-21-14(20)22-5-7/h2-5,26H,6H2,1H3,(H2,20,21,22)(H,23,24,27)
InChIKeyKFUCGHSNMPCJSI-UHFFFAOYSA-N
XLogP1.30
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide (CID 154973797) is 2-amino-N-[7-hydroxy-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-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(O)ccc2c(=O)n(CC(F)(F)F)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is KFUCGHSNMPCJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O4/c1-29-11-9(26)3-2-8-10(11)23-15(25(13(8)28)6-16(17,18)19)24-12(27)7-4-21-14(20)22-5-7/h2-5,26H,6H2,1H3,(H2,20,21,22)(H,23,24,27).
What are the key properties of 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[7-hydroxy-8-methoxy-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).