4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde

C10H7ClN4O2S — CID 80725376

IUPAC4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C10H7ClN4O2S/c1-5-13-8(11)6(4-16)9(14-5)18-10-12-3-2-7(17)15-10/h2-4H,1H3,(H,12,15,17)
InChIKeyWSXCCGCOSSXWRE-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.49
Rot. Bonds3

About 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 80725376) has the molecular formula C10H7ClN4O2S and a molecular weight of 282.71 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID80725376
Molecular FormulaC10H7ClN4O2S
Molecular Weight282.71 g/mol
Exact Mass282.00
IUPAC Name4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C10H7ClN4O2S/c1-5-13-8(11)6(4-16)9(14-5)18-10-12-3-2-7(17)15-10/h2-4H,1H3,(H,12,15,17)
InChIKeyWSXCCGCOSSXWRE-UHFFFAOYSA-N
XLogP1.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 80725376) is 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2nccc(=O)[nH]2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is WSXCCGCOSSXWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O2S/c1-5-13-8(11)6(4-16)9(14-5)18-10-12-3-2-7(17)15-10/h2-4H,1H3,(H,12,15,17).
What are the key properties of 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 282.71 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).