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

C14H23N3O4 — CID 91830658

IUPAC3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCC(O)(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C14H23N3O4/c1-11-9-12(19)17(13(20)15-11)8-7-16-5-2-3-14(21,10-18)4-6-16/h9,18,21H,2-8,10H2,1H3,(H,15,20)
InChIKeyIQKWRWYRWZJUMB-UHFFFAOYSA-N
MW297.35 g/mol
LogP-0.95
Rot. Bonds4

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

3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 91830658) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID91830658
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCC(O)(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C14H23N3O4/c1-11-9-12(19)17(13(20)15-11)8-7-16-5-2-3-14(21,10-18)4-6-16/h9,18,21H,2-8,10H2,1H3,(H,15,20)
InChIKeyIQKWRWYRWZJUMB-UHFFFAOYSA-N
XLogP-0.95
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 91830658) is 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CCCC(O)(CO)CC2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IQKWRWYRWZJUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-11-9-12(19)17(13(20)15-11)8-7-16-5-2-3-14(21,10-18)4-6-16/h9,18,21H,2-8,10H2,1H3,(H,15,20).
What are the key properties of 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 297.35 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91830658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).