N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine

C16H12ClFN4O — CID 73346557

IUPACN-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)NCCO4)cc1Cl
InChIInChI=1S/C16H12ClFN4O/c17-11-5-9(1-2-12(11)18)22-16-10-6-14-15(23-4-3-19-14)7-13(10)20-8-21-16/h1-2,5-8,19H,3-4H2,(H,20,21,22)
InChIKeyMATORVNODLEICJ-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.97
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine

N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine (PubChem CID 73346557) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
PubChem CID73346557
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)NCCO4)cc1Cl
InChIInChI=1S/C16H12ClFN4O/c17-11-5-9(1-2-12(11)18)22-16-10-6-14-15(23-4-3-19-14)7-13(10)20-8-21-16/h1-2,5-8,19H,3-4H2,(H,20,21,22)
InChIKeyMATORVNODLEICJ-UHFFFAOYSA-N
XLogP3.97
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine (CID 73346557) is N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine is Fc1ccc(Nc2ncnc3cc4c(cc23)NCCO4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
The InChIKey is MATORVNODLEICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-11-5-9(1-2-12(11)18)22-16-10-6-14-15(23-4-3-19-14)7-13(10)20-8-21-16/h1-2,5-8,19H,3-4H2,(H,20,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine?
N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine has a molecular weight of 330.75 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7,8-dihydro-6H-pyrimido[5,4-g][1,4]benzoxazin-4-amine is sourced from PubChem (CID 73346557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).