4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

C13H18ClN3S — CID 4653747

IUPAC4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)N(C1CCCCC1)CC2
InChIInChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyMQNDLMBKYMITMR-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.55
Rot. Bonds2

About 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 4653747) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID4653747
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)N(C1CCCCC1)CC2
InChIInChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyMQNDLMBKYMITMR-UHFFFAOYSA-N
XLogP3.55
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 4653747) is 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is CSc1nc(Cl)c2c(n1)N(C1CCCCC1)CC2.
What is the InChIKey of 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is MQNDLMBKYMITMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 283.83 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-cyclohexyl-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4653747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).