2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

C18H16F3N5O3 — CID 68751510

IUPAC2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2NC1=O
InChIInChI=1S/C18H16F3N5O3/c1-17(2)15(27)24-11-7-9(3-4-12(11)29-17)23-16-25-10-5-6-28-13(10)14(26-16)22-8-18(19,20)21/h3-7H,8H2,1-2H3,(H,24,27)(H2,22,23,25,26)
InChIKeyXITRJNOBNCFWMW-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.05
Rot. Bonds4

About 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 68751510) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID68751510
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2NC1=O
InChIInChI=1S/C18H16F3N5O3/c1-17(2)15(27)24-11-7-9(3-4-12(11)29-17)23-16-25-10-5-6-28-13(10)14(26-16)22-8-18(19,20)21/h3-7H,8H2,1-2H3,(H,24,27)(H2,22,23,25,26)
InChIKeyXITRJNOBNCFWMW-UHFFFAOYSA-N
XLogP4.05
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599521
N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 67129951
5,5-dimethyl-8-[[4-(propylamino)furo[3,2-d]pyrimidin-2-yl]amino]-1H-4,1-benzoxazepin-2-one
CID 137632410
5,5-dimethyl-8-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-1H-4,1-benzoxazepin-2-one
CID 137634241
8-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
CID 137644496
7-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 137644670
5,5-dimethyl-8-[[4-(2-methylpropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-1H-4,1-benzoxazepin-2-one
CID 137645333
5,5-dimethyl-8-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-1-benzazepin-2-one
CID 137654359
8-[[4-(ethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
CID 137655385
5,5-dimethyl-8-[[4-(propan-2-ylamino)furo[3,2-d]pyrimidin-2-yl]amino]-1H-4,1-benzoxazepin-2-one
CID 137659595
Irak4-IN-18
CID 168297059
(2S)-6-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 40041829

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 68751510) is 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is XITRJNOBNCFWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-17(2)15(27)24-11-7-9(3-4-12(11)29-17)23-16-25-10-5-6-28-13(10)14(26-16)22-8-18(19,20)21/h3-7H,8H2,1-2H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 407.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68751510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).