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

C17H13F2N5O3 — CID 67129997

IUPAC6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc2OC1(F)F
InChIInChI=1S/C17H13F2N5O3/c18-17(19)15(25)22-11-7-9(3-4-12(11)27-17)21-16-23-10-5-6-26-13(10)14(24-16)20-8-1-2-8/h3-8H,1-2H2,(H,22,25)(H2,20,21,23,24)
InChIKeyKOHIGJCCOBVUQO-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.46
Rot. Bonds4

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

6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one (PubChem CID 67129997) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one
PubChem CID67129997
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Name6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc2OC1(F)F
InChIInChI=1S/C17H13F2N5O3/c18-17(19)15(25)22-11-7-9(3-4-12(11)27-17)21-16-23-10-5-6-26-13(10)14(24-16)20-8-1-2-8/h3-8H,1-2H2,(H,22,25)(H2,20,21,23,24)
InChIKeyKOHIGJCCOBVUQO-UHFFFAOYSA-N
XLogP3.46
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one (CID 67129997) is 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc2OC1(F)F.
What is the InChIKey of 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is KOHIGJCCOBVUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c18-17(19)15(25)22-11-7-9(3-4-12(11)27-17)21-16-23-10-5-6-26-13(10)14(24-16)20-8-1-2-8/h3-8H,1-2H2,(H,22,25)(H2,20,21,23,24).
What are the key properties of 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one?
6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 373.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67129997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).