7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C21H25ClN4O2 — CID 146442614

IUPAC7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(NC(C)c3ccc(C(Cl)CC4CC4)cc3)nc21
InChIInChI=1S/C21H25ClN4O2/c1-3-26-19-17(12-28-21(26)27)11-23-20(25-19)24-13(2)15-6-8-16(9-7-15)18(22)10-14-4-5-14/h6-9,11,13-14,18H,3-5,10,12H2,1-2H3,(H,23,24,25)
InChIKeyDYPVUPYPAAXDDO-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.21
Rot. Bonds7

About 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 146442614) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID146442614
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(NC(C)c3ccc(C(Cl)CC4CC4)cc3)nc21
InChIInChI=1S/C21H25ClN4O2/c1-3-26-19-17(12-28-21(26)27)11-23-20(25-19)24-13(2)15-6-8-16(9-7-15)18(22)10-14-4-5-14/h6-9,11,13-14,18H,3-5,10,12H2,1-2H3,(H,23,24,25)
InChIKeyDYPVUPYPAAXDDO-UHFFFAOYSA-N
XLogP5.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 146442614) is 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CCN1C(=O)OCc2cnc(NC(C)c3ccc(C(Cl)CC4CC4)cc3)nc21.
What is the InChIKey of 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is DYPVUPYPAAXDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-3-26-19-17(12-28-21(26)27)11-23-20(25-19)24-13(2)15-6-8-16(9-7-15)18(22)10-14-4-5-14/h6-9,11,13-14,18H,3-5,10,12H2,1-2H3,(H,23,24,25).
What are the key properties of 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 400.91 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 146442614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).