6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione

C7H9ClN2O2 — CID 820107

IUPAC6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(Cl)[nH]c1=O
InChIInChI=1S/C7H9ClN2O2/c1-4(2)10-6(11)3-5(8)9-7(10)12/h3-4H,1-2H3,(H,9,12)
InChIKeyKGNSZFNQYGWUGX-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.77
Rot. Bonds1

About 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione

6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 820107) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID820107
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(Cl)[nH]c1=O
InChIInChI=1S/C7H9ClN2O2/c1-4(2)10-6(11)3-5(8)9-7(10)12/h3-4H,1-2H3,(H,9,12)
InChIKeyKGNSZFNQYGWUGX-UHFFFAOYSA-N
XLogP0.77
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 820107) is 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)n1c(=O)cc(Cl)[nH]c1=O.
What is the InChIKey of 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is KGNSZFNQYGWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4(2)10-6(11)3-5(8)9-7(10)12/h3-4H,1-2H3,(H,9,12).
What are the key properties of 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione?
6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 188.61 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).