3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol

C19H24N4O3 — CID 91760085

IUPAC3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol
SMILESCOc1cccc2c1OCCCN(c1cc(C3CC(O)C3)nc(N)n1)C2
InChIInChI=1S/C19H24N4O3/c1-25-16-5-2-4-12-11-23(6-3-7-26-18(12)16)17-10-15(21-19(20)22-17)13-8-14(24)9-13/h2,4-5,10,13-14,24H,3,6-9,11H2,1H3,(H2,20,21,22)
InChIKeyKQIZALABJZPQQY-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.09
Rot. Bonds3

About 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91760085) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91760085
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol
SMILESCOc1cccc2c1OCCCN(c1cc(C3CC(O)C3)nc(N)n1)C2
InChIInChI=1S/C19H24N4O3/c1-25-16-5-2-4-12-11-23(6-3-7-26-18(12)16)17-10-15(21-19(20)22-17)13-8-14(24)9-13/h2,4-5,10,13-14,24H,3,6-9,11H2,1H3,(H2,20,21,22)
InChIKeyKQIZALABJZPQQY-UHFFFAOYSA-N
XLogP2.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol (CID 91760085) is 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol is COc1cccc2c1OCCCN(c1cc(C3CC(O)C3)nc(N)n1)C2.
What is the InChIKey of 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is KQIZALABJZPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-16-5-2-4-12-11-23(6-3-7-26-18(12)16)17-10-15(21-19(20)22-17)13-8-14(24)9-13/h2,4-5,10,13-14,24H,3,6-9,11H2,1H3,(H2,20,21,22).
What are the key properties of 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 356.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91760085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).