6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C22H31N5O3 — CID 23647884

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2
InChIInChI=1S/C22H31N5O3/c1-5-15-18(19(23)26-21(24)25-15)14-9-10-17-16(13-14)27(11-8-12-29-4)20(28)22(6-2,7-3)30-17/h9-10,13H,5-8,11-12H2,1-4H3,(H4,23,24,25,26)
InChIKeyQENBZBQERGRPHC-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.19
Rot. Bonds8

About 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23647884) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23647884
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2
InChIInChI=1S/C22H31N5O3/c1-5-15-18(19(23)26-21(24)25-15)14-9-10-17-16(13-14)27(11-8-12-29-4)20(28)22(6-2,7-3)30-17/h9-10,13H,5-8,11-12H2,1-4H3,(H4,23,24,25,26)
InChIKeyQENBZBQERGRPHC-UHFFFAOYSA-N
XLogP3.19
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.19
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)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23647884) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is QENBZBQERGRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-15-18(19(23)26-21(24)25-15)14-9-10-17-16(13-14)27(11-8-12-29-4)20(28)22(6-2,7-3)30-17/h9-10,13H,5-8,11-12H2,1-4H3,(H4,23,24,25,26).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 413.52 g/mol, XLogP of 3.19, 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)-2,2-diethyl-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).