N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine

C12H20N4O — CID 83842319

IUPACN'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine
SMILESCOc1nc(NCCN)nc2c1CCCCC2
InChIInChI=1S/C12H20N4O/c1-17-11-9-5-3-2-4-6-10(9)15-12(16-11)14-8-7-13/h2-8,13H2,1H3,(H,14,15,16)
InChIKeyUJIRDCRGFOWTFS-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.12
Rot. Bonds4

About N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine

N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine (PubChem CID 83842319) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine
PubChem CID83842319
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine
SMILESCOc1nc(NCCN)nc2c1CCCCC2
InChIInChI=1S/C12H20N4O/c1-17-11-9-5-3-2-4-6-10(9)15-12(16-11)14-8-7-13/h2-8,13H2,1H3,(H,14,15,16)
InChIKeyUJIRDCRGFOWTFS-UHFFFAOYSA-N
XLogP1.12
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine (CID 83842319) is N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine is COc1nc(NCCN)nc2c1CCCCC2.
What is the InChIKey of N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine?
The InChIKey is UJIRDCRGFOWTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-17-11-9-5-3-2-4-6-10(9)15-12(16-11)14-8-7-13/h2-8,13H2,1H3,(H,14,15,16).
What are the key properties of N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine?
N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine has a molecular weight of 236.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 83842319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).