6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

C12H17ClN2O2 — CID 114581648

IUPAC6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCC1CCCO1
InChIInChI=1S/C12H17ClN2O2/c1-9-14-11(13)8-12(16)15(9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3
InChIKeyDKHZBBMRDPIYCN-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.16
Rot. Bonds4

About 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one

6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (PubChem CID 114581648) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
PubChem CID114581648
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCC1CCCO1
InChIInChI=1S/C12H17ClN2O2/c1-9-14-11(13)8-12(16)15(9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3
InChIKeyDKHZBBMRDPIYCN-UHFFFAOYSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one (CID 114581648) is 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCCC1CCCO1.
What is the InChIKey of 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
The InChIKey is DKHZBBMRDPIYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9-14-11(13)8-12(16)15(9)6-2-4-10-5-3-7-17-10/h8,10H,2-7H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one?
6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one has a molecular weight of 256.73 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[3-(oxolan-2-yl)propyl]pyrimidin-4-one is sourced from PubChem (CID 114581648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).