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

C21H29N5O3 — CID 23647883

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2
InChIInChI=1S/C21H29N5O3/c1-5-14-17(18(22)25-20(23)24-14)13-8-9-16-15(12-13)26(10-7-11-28-4)19(27)21(3,6-2)29-16/h8-9,12H,5-7,10-11H2,1-4H3,(H4,22,23,24,25)
InChIKeyRNPYGOUJOKJBQI-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.80
Rot. Bonds7

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23647883) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID23647883
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2
InChIInChI=1S/C21H29N5O3/c1-5-14-17(18(22)25-20(23)24-14)13-8-9-16-15(12-13)26(10-7-11-28-4)19(27)21(3,6-2)29-16/h8-9,12H,5-7,10-11H2,1-4H3,(H4,22,23,24,25)
InChIKeyRNPYGOUJOKJBQI-UHFFFAOYSA-N
XLogP2.80
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.80
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-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 23647883) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is RNPYGOUJOKJBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-14-17(18(22)25-20(23)24-14)13-8-9-16-15(12-13)26(10-7-11-28-4)19(27)21(3,6-2)29-16/h8-9,12H,5-7,10-11H2,1-4H3,(H4,22,23,24,25).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 399.50 g/mol, XLogP of 2.80, 7 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-ethyl-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).