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

C19H25N5O3 — CID 23647876

IUPAC(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](C)O2
InChIInChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m0/s1
InChIKeyBIRFZNWWCAWOJS-NSHDSACASA-N
MW371.44 g/mol
LogP2.02
Rot. Bonds6

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

(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23647876) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID23647876
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](C)O2
InChIInChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m0/s1
InChIKeyBIRFZNWWCAWOJS-NSHDSACASA-N
XLogP2.02
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.02
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 (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 23647876) is (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](C)O2.
What is the InChIKey of (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is BIRFZNWWCAWOJS-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m0/s1.
What are the key properties of (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 371.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).