2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride

C15H28ClN3O2S — CID 2879165

IUPAC2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCCCN(CCC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1.Cl
InChIInChI=1S/C15H27N3O2S.ClH/c1-5-7-18(8-6-2)9-10-21-15-16-13(19)12(11(3)4)14(20)17-15;/h11H,5-10H2,1-4H3,(H2,16,17,19,20);1H
InChIKeyKQNXAONKFDMVEI-UHFFFAOYSA-N
MW349.93 g/mol
LogP3.23
Rot. Bonds9

About 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride

2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 2879165) has the molecular formula C15H28ClN3O2S and a molecular weight of 349.93 g/mol. Its IUPAC name is 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride
PubChem CID2879165
Molecular FormulaC15H28ClN3O2S
Molecular Weight349.93 g/mol
Exact Mass349.16
IUPAC Name2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCCCN(CCC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1.Cl
InChIInChI=1S/C15H27N3O2S.ClH/c1-5-7-18(8-6-2)9-10-21-15-16-13(19)12(11(3)4)14(20)17-15;/h11H,5-10H2,1-4H3,(H2,16,17,19,20);1H
InChIKeyKQNXAONKFDMVEI-UHFFFAOYSA-N
XLogP3.23
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride (CID 2879165) is 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride is CCCN(CCC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1.Cl.
What is the InChIKey of 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is KQNXAONKFDMVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S.ClH/c1-5-7-18(8-6-2)9-10-21-15-16-13(19)12(11(3)4)14(20)17-15;/h11H,5-10H2,1-4H3,(H2,16,17,19,20);1H.
What are the key properties of 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride?
2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 349.93 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dipropylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 2879165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).