6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione

C13H21N3O3 — CID 91836009

IUPAC6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCOC(C)C2)c(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-10-8-12(17)16(13(18)14-10)6-5-15-4-3-7-19-11(2)9-15/h8,11H,3-7,9H2,1-2H3,(H,14,18)
InChIKeyNFNRPFNNDDPDGV-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.04
Rot. Bonds3

About 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione

6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 91836009) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID91836009
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCOC(C)C2)c(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-10-8-12(17)16(13(18)14-10)6-5-15-4-3-7-19-11(2)9-15/h8,11H,3-7,9H2,1-2H3,(H,14,18)
InChIKeyNFNRPFNNDDPDGV-UHFFFAOYSA-N
XLogP-0.04
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione (CID 91836009) is 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CCCOC(C)C2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NFNRPFNNDDPDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-8-12(17)16(13(18)14-10)6-5-15-4-3-7-19-11(2)9-15/h8,11H,3-7,9H2,1-2H3,(H,14,18).
What are the key properties of 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione?
6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 267.33 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91836009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).