4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one

C12H19N3O3 — CID 91021757

IUPAC4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCC(N)C2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(13)6-9/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyFJASSYCBVALDDQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds3

About 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one

4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 91021757) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID91021757
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCC(N)C2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(13)6-9/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyFJASSYCBVALDDQ-UHFFFAOYSA-N
XLogP0.82
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-aminoazepan-3-yl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 135219554
5-methoxy-4-[2-(methylamino)cyclohexyl]oxy-1H-pyrimidin-6-one
CID 102634780
5-methoxy-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240414
4-heptoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240423
5-methoxy-4-octoxy-1H-pyrimidin-6-one
CID 103240505
4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103241369
5-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 103241406
5-methoxy-4-(2-piperidin-2-ylethoxy)-1H-pyrimidin-6-one
CID 113604866
4-(4-aminocyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 113604877
4-(2-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 113604901
5-methoxy-4-(piperidin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586420
4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114586499

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one (CID 91021757) is 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CCCCC(N)C2)nc[nH]c1=O.
What is the InChIKey of 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is FJASSYCBVALDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(13)6-9/h7-9H,2-6,13H2,1H3,(H,14,15,16).
What are the key properties of 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one?
4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 91021757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).