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

C17H23N5O3 — CID 50983140

IUPAC2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cccc2c1OCCCN(c1cc(NCCO)nc(N)n1)C2
InChIInChI=1S/C17H23N5O3/c1-24-13-5-2-4-12-11-22(7-3-9-25-16(12)13)15-10-14(19-6-8-23)20-17(18)21-15/h2,4-5,10,23H,3,6-9,11H2,1H3,(H3,18,19,20,21)
InChIKeyMHRSHRPNRWNTGL-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.26
Rot. Bonds5

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

2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol (PubChem CID 50983140) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol
PubChem CID50983140
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cccc2c1OCCCN(c1cc(NCCO)nc(N)n1)C2
InChIInChI=1S/C17H23N5O3/c1-24-13-5-2-4-12-11-22(7-3-9-25-16(12)13)15-10-14(19-6-8-23)20-17(18)21-15/h2,4-5,10,23H,3,6-9,11H2,1H3,(H3,18,19,20,21)
InChIKeyMHRSHRPNRWNTGL-UHFFFAOYSA-N
XLogP1.26
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol (CID 50983140) is 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol is COc1cccc2c1OCCCN(c1cc(NCCO)nc(N)n1)C2.
What is the InChIKey of 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol?
The InChIKey is MHRSHRPNRWNTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-24-13-5-2-4-12-11-22(7-3-9-25-16(12)13)15-10-14(19-6-8-23)20-17(18)21-15/h2,4-5,10,23H,3,6-9,11H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol?
2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol has a molecular weight of 345.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 50983140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).