2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C12H18FN3O — CID 172576416

IUPAC2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)Oc1nc(F)nc2c1CCN(C)CC2
InChIInChI=1S/C12H18FN3O/c1-8(2)17-11-9-4-6-16(3)7-5-10(9)14-12(13)15-11/h8H,4-7H2,1-3H3
InChIKeyWHSGABCASOTFHB-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.43
Rot. Bonds2

About 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 172576416) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID172576416
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)Oc1nc(F)nc2c1CCN(C)CC2
InChIInChI=1S/C12H18FN3O/c1-8(2)17-11-9-4-6-16(3)7-5-10(9)14-12(13)15-11/h8H,4-7H2,1-3H3
InChIKeyWHSGABCASOTFHB-UHFFFAOYSA-N
XLogP1.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 172576416) is 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)Oc1nc(F)nc2c1CCN(C)CC2.
What is the InChIKey of 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is WHSGABCASOTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)17-11-9-4-6-16(3)7-5-10(9)14-12(13)15-11/h8H,4-7H2,1-3H3.
What are the key properties of 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 239.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 172576416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).