2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde

C10H12Cl2N2OS — CID 88704977

IUPAC2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde
SMILESCCCCCSc1nc(Cl)nc(Cl)c1C=O
InChIInChI=1S/C10H12Cl2N2OS/c1-2-3-4-5-16-9-7(6-15)8(11)13-10(12)14-9/h6H,2-5H2,1H3
InChIKeyBQTZKDCBFPDQLY-UHFFFAOYSA-N
MW279.19 g/mol
LogP3.88
Rot. Bonds6

About 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde

2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 88704977) has the molecular formula C10H12Cl2N2OS and a molecular weight of 279.19 g/mol. Its IUPAC name is 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde
PubChem CID88704977
Molecular FormulaC10H12Cl2N2OS
Molecular Weight279.19 g/mol
Exact Mass278.00
IUPAC Name2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde
SMILESCCCCCSc1nc(Cl)nc(Cl)c1C=O
InChIInChI=1S/C10H12Cl2N2OS/c1-2-3-4-5-16-9-7(6-15)8(11)13-10(12)14-9/h6H,2-5H2,1H3
InChIKeyBQTZKDCBFPDQLY-UHFFFAOYSA-N
XLogP3.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
6-Chloro-5-formyl-2-methylthio-4-thiocyanatopyrimidine
CID 11230333
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
4-Chloro-6-iodo-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 11951695
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
2-(6-Chloro-5-formylpyrimidin-4-yl)sulfanylacetic acid
CID 17965824
4-Chloro-6-methylsulfanylpyrimidine-5-carbaldehyde
CID 23383689
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Methyl [(6-chloro-5-formylpyrimidin-4-yl)thio]acetate
CID 66367174

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde (CID 88704977) is 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde is CCCCCSc1nc(Cl)nc(Cl)c1C=O.
What is the InChIKey of 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is BQTZKDCBFPDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2OS/c1-2-3-4-5-16-9-7(6-15)8(11)13-10(12)14-9/h6H,2-5H2,1H3.
What are the key properties of 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde?
2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 279.19 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 88704977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).