(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

C16H16F3N5O2 — CID 71550092

IUPAC(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1ccnc(Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1
InChIInChI=1S/C16H16F3N5O2/c1-25-13-4-5-21-15(23-13)22-9-2-3-11(17)10(6-9)16(14(18)19)8-26-7-12(20)24-16/h2-6,14H,7-8H2,1H3,(H2,20,24)(H,21,22,23)/t16-/m0/s1
InChIKeyZVVHGCHZVFJFGH-INIZCTEOSA-N
MW367.33 g/mol
LogP2.22
Rot. Bonds5

About (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71550092) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71550092
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1ccnc(Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1
InChIInChI=1S/C16H16F3N5O2/c1-25-13-4-5-21-15(23-13)22-9-2-3-11(17)10(6-9)16(14(18)19)8-26-7-12(20)24-16/h2-6,14H,7-8H2,1H3,(H2,20,24)(H,21,22,23)/t16-/m0/s1
InChIKeyZVVHGCHZVFJFGH-INIZCTEOSA-N
XLogP2.22
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (CID 71550092) is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is COc1ccnc(Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1.
What is the InChIKey of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is ZVVHGCHZVFJFGH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-25-13-4-5-21-15(23-13)22-9-2-3-11(17)10(6-9)16(14(18)19)8-26-7-12(20)24-16/h2-6,14H,7-8H2,1H3,(H2,20,24)(H,21,22,23)/t16-/m0/s1.
What are the key properties of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 367.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).