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

C18H23N5O3 — CID 23647870

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2
InChIInChI=1S/C18H23N5O3/c1-3-12-16(17(19)22-18(20)21-12)11-5-6-14-13(9-11)23(7-4-8-25-2)15(24)10-26-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H4,19,20,21,22)
InChIKeyJWTRKGZOEQFLQY-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.63
Rot. Bonds6

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23647870) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23647870
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2
InChIInChI=1S/C18H23N5O3/c1-3-12-16(17(19)22-18(20)21-12)11-5-6-14-13(9-11)23(7-4-8-25-2)15(24)10-26-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H4,19,20,21,22)
InChIKeyJWTRKGZOEQFLQY-UHFFFAOYSA-N
XLogP1.63
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.63
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)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23647870) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is JWTRKGZOEQFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-12-16(17(19)22-18(20)21-12)11-5-6-14-13(9-11)23(7-4-8-25-2)15(24)10-26-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 357.41 g/mol, XLogP of 1.63, 6 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)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).