7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C18H21ClN4O2 — CID 146216143

IUPAC7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CCl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-11(2)23-16-15(10-25-18(23)24)9-20-17(22-16)21-12(3)14-6-4-13(8-19)5-7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21,22)
InChIKeyMNDRIZOEXZRGFW-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.25
Rot. Bonds5

About 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 146216143) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID146216143
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CCl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-11(2)23-16-15(10-25-18(23)24)9-20-17(22-16)21-12(3)14-6-4-13(8-19)5-7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21,22)
InChIKeyMNDRIZOEXZRGFW-UHFFFAOYSA-N
XLogP4.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.25
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-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 146216143) is 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CCl)cc1.
What is the InChIKey of 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is MNDRIZOEXZRGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11(2)23-16-15(10-25-18(23)24)9-20-17(22-16)21-12(3)14-6-4-13(8-19)5-7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21,22).
What are the key properties of 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 360.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 146216143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).