2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one

C14H14Cl2N2O2 — CID 63613807

IUPAC2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(Cc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H14Cl2N2O2/c1-7(2)12-13(19)17-11(18-14(12)20)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyQTDSCISYGVZFAN-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.50
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 63613807) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID63613807
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(Cc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H14Cl2N2O2/c1-7(2)12-13(19)17-11(18-14(12)20)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyQTDSCISYGVZFAN-UHFFFAOYSA-N
XLogP3.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (CID 63613807) is 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(Cc2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is QTDSCISYGVZFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-7(2)12-13(19)17-11(18-14(12)20)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 313.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 63613807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).