5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C22H21FN6O2 — CID 66713404

IUPAC5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C22H21FN6O2/c1-12(25-14-6-7-14)13-2-4-15(5-3-13)27-21-24-11-17(23)20(29-21)26-16-8-9-19-18(10-16)28-22(30)31-19/h2-5,8-12,14,25H,6-7H2,1H3,(H,28,30)(H2,24,26,27,29)
InChIKeySLGQVMOAABOCOY-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.35
Rot. Bonds7

About 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713404) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66713404
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C22H21FN6O2/c1-12(25-14-6-7-14)13-2-4-15(5-3-13)27-21-24-11-17(23)20(29-21)26-16-8-9-19-18(10-16)28-22(30)31-19/h2-5,8-12,14,25H,6-7H2,1H3,(H,28,30)(H2,24,26,27,29)
InChIKeySLGQVMOAABOCOY-UHFFFAOYSA-N
XLogP4.35
TPSA107.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713404) is 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is CC(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is SLGQVMOAABOCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12(25-14-6-7-14)13-2-4-15(5-3-13)27-21-24-11-17(23)20(29-21)26-16-8-9-19-18(10-16)28-22(30)31-19/h2-5,8-12,14,25H,6-7H2,1H3,(H,28,30)(H2,24,26,27,29).
What are the key properties of 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 420.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[1-(cyclopropylamino)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).