5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C10H14ClN3O2 — CID 136979805

IUPAC5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(O)C1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyDTNYYFWRFRSUCK-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.63
Rot. Bonds2

About 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136979805) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136979805
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(O)C1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyDTNYYFWRFRSUCK-UHFFFAOYSA-N
XLogP0.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136979805) is 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is CC(O)C1CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is DTNYYFWRFRSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16).
What are the key properties of 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 243.69 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).