6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine

C16H14ClF2N3O — CID 139390078

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESFc1cnc(Cl)nc1-c1cc(F)c2c(c1)N(C1CCC1)CCO2
InChIInChI=1S/C16H14ClF2N3O/c17-16-20-8-12(19)14(21-16)9-6-11(18)15-13(7-9)22(4-5-23-15)10-2-1-3-10/h6-8,10H,1-5H2
InChIKeyXYKYQKJDSODQDU-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.83
Rot. Bonds2

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine

6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine (PubChem CID 139390078) has the molecular formula C16H14ClF2N3O and a molecular weight of 337.76 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
PubChem CID139390078
Molecular FormulaC16H14ClF2N3O
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESFc1cnc(Cl)nc1-c1cc(F)c2c(c1)N(C1CCC1)CCO2
InChIInChI=1S/C16H14ClF2N3O/c17-16-20-8-12(19)14(21-16)9-6-11(18)15-13(7-9)22(4-5-23-15)10-2-1-3-10/h6-8,10H,1-5H2
InChIKeyXYKYQKJDSODQDU-UHFFFAOYSA-N
XLogP3.83
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]piperidin-4-ol
CID 157187465
4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 139410036
2-[4-(4-cyclopentyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 167532435
6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 139390208
6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 139390160
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
CID 159855151
8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 159606833
2-chloro-5-fluoro-4-(furan-3-yl)pyrimidine
CID 79078665
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 139410030
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 163680002
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclohexan-1-ol
CID 157392195
2-cyclopropyl-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 139410455

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine (CID 139390078) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine is Fc1cnc(Cl)nc1-c1cc(F)c2c(c1)N(C1CCC1)CCO2.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XYKYQKJDSODQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O/c17-16-20-8-12(19)14(21-16)9-6-11(18)15-13(7-9)22(4-5-23-15)10-2-1-3-10/h6-8,10H,1-5H2.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine?
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 337.76 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 139390078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).