N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C21H20F3N5O2 — CID 118050572

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C21H20F3N5O2/c1-13-9-14(5-6-25-13)16-4-3-15(10-17(16)30-2)27-20-26-11-18-19(28-20)29(7-8-31-18)12-21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,27,28)
InChIKeyNUWICNGIYWYJHR-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.36
Rot. Bonds5

About N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118050572) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118050572
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C21H20F3N5O2/c1-13-9-14(5-6-25-13)16-4-3-15(10-17(16)30-2)27-20-26-11-18-19(28-20)29(7-8-31-18)12-21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,27,28)
InChIKeyNUWICNGIYWYJHR-UHFFFAOYSA-N
XLogP4.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118050572) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is NUWICNGIYWYJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-13-9-14(5-6-25-13)16-4-3-15(10-17(16)30-2)27-20-26-11-18-19(28-20)29(7-8-31-18)12-21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 431.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118050572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).