4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C18H19ClN6OS — CID 133434360

IUPAC4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESClc1cc(Sc2nnc(N3CCCC3)n2Cc2ccco2)nc(C2CC2)n1
InChIInChI=1S/C18H19ClN6OS/c19-14-10-15(21-16(20-14)12-5-6-12)27-18-23-22-17(24-7-1-2-8-24)25(18)11-13-4-3-9-26-13/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyAMJORWNJSCVUHB-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.99
Rot. Bonds6

About 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 133434360) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID133434360
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC Name4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESClc1cc(Sc2nnc(N3CCCC3)n2Cc2ccco2)nc(C2CC2)n1
InChIInChI=1S/C18H19ClN6OS/c19-14-10-15(21-16(20-14)12-5-6-12)27-18-23-22-17(24-7-1-2-8-24)25(18)11-13-4-3-9-26-13/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyAMJORWNJSCVUHB-UHFFFAOYSA-N
XLogP3.99
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine
CID 133432876
1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55502393
3-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882929
3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 55547989
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18144121
6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 55853681
N-(9H-fluoren-9-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42470475
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16586920
1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55861066
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 133434360) is 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is Clc1cc(Sc2nnc(N3CCCC3)n2Cc2ccco2)nc(C2CC2)n1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is AMJORWNJSCVUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c19-14-10-15(21-16(20-14)12-5-6-12)27-18-23-22-17(24-7-1-2-8-24)25(18)11-13-4-3-9-26-13/h3-4,9-10,12H,1-2,5-8,11H2.
What are the key properties of 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 402.91 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 133434360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).