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

C21H29N5O3 — CID 23647877

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one
SMILESCCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O
InChIInChI=1S/C21H29N5O3/c1-4-7-17-20(27)26(10-6-11-28-3)15-12-13(8-9-16(15)29-17)18-14(5-2)24-21(23)25-19(18)22/h8-9,12,17H,4-7,10-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyJALXBSVUYLBHDF-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.80
Rot. Bonds8

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one (PubChem CID 23647877) 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)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one
PubChem CID23647877
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one
SMILESCCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O
InChIInChI=1S/C21H29N5O3/c1-4-7-17-20(27)26(10-6-11-28-3)15-12-13(8-9-16(15)29-17)18-14(5-2)24-21(23)25-19(18)22/h8-9,12,17H,4-7,10-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyJALXBSVUYLBHDF-UHFFFAOYSA-N
XLogP2.80
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one (CID 23647877) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one is CCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one?
The InChIKey is JALXBSVUYLBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-7-17-20(27)26(10-6-11-28-3)15-12-13(8-9-16(15)29-17)18-14(5-2)24-21(23)25-19(18)22/h8-9,12,17H,4-7,10-11H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one has a molecular weight of 399.50 g/mol, XLogP of 2.80, 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)-4-(3-methoxypropyl)-2-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).