4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine

C11H13ClN6S — CID 80945247

IUPAC4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(Sc2nnnn2C2CC2)n1
InChIInChI=1S/C11H13ClN6S/c1-2-3-9-13-8(12)6-10(14-9)19-11-15-16-17-18(11)7-4-5-7/h6-7H,2-5H2,1H3
InChIKeyVDUSIIKJOVUYDF-UHFFFAOYSA-N
MW296.79 g/mol
LogP2.56
Rot. Bonds5

About 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine

4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine (PubChem CID 80945247) has the molecular formula C11H13ClN6S and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine
PubChem CID80945247
Molecular FormulaC11H13ClN6S
Molecular Weight296.79 g/mol
Exact Mass296.06
IUPAC Name4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(Sc2nnnn2C2CC2)n1
InChIInChI=1S/C11H13ClN6S/c1-2-3-9-13-8(12)6-10(14-9)19-11-15-16-17-18(11)7-4-5-7/h6-7H,2-5H2,1H3
InChIKeyVDUSIIKJOVUYDF-UHFFFAOYSA-N
XLogP2.56
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine?
The IUPAC name of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine (CID 80945247) is 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine?
The canonical SMILES for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine is CCCc1nc(Cl)cc(Sc2nnnn2C2CC2)n1.
What is the InChIKey of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine?
The InChIKey is VDUSIIKJOVUYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6S/c1-2-3-9-13-8(12)6-10(14-9)19-11-15-16-17-18(11)7-4-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine?
4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine has a molecular weight of 296.79 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-propylpyrimidine is sourced from PubChem (CID 80945247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).