6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one

C26H29F2N5O3 — CID 23647905

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIInChI=1S/C26H29F2N5O3/c1-4-19-22(23(29)32-25(30)31-19)15-7-8-21-20(11-15)33(9-6-10-35-5-2)24(34)26(3,36-21)16-12-17(27)14-18(28)13-16/h7-8,11-14H,4-6,9-10H2,1-3H3,(H4,29,30,31,32)
InChIKeyIPXPSGDBCIRUBU-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.22
Rot. Bonds8

About 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23647905) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID23647905
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIInChI=1S/C26H29F2N5O3/c1-4-19-22(23(29)32-25(30)31-19)15-7-8-21-20(11-15)33(9-6-10-35-5-2)24(34)26(3,36-21)16-12-17(27)14-18(28)13-16/h7-8,11-14H,4-6,9-10H2,1-3H3,(H4,29,30,31,32)
InChIKeyIPXPSGDBCIRUBU-UHFFFAOYSA-N
XLogP4.22
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 23647905) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one is CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is IPXPSGDBCIRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-4-19-22(23(29)32-25(30)31-19)15-7-8-21-20(11-15)33(9-6-10-35-5-2)24(34)26(3,36-21)16-12-17(27)14-18(28)13-16/h7-8,11-14H,4-6,9-10H2,1-3H3,(H4,29,30,31,32).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 497.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).