4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde

C13H17N3OS — CID 142289496

IUPAC4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(/N=C/C2CCC[C@H]2C)n1
InChIInChI=1S/C13H17N3OS/c1-9-4-3-5-10(9)6-14-12-11(8-17)7-15-13(16-12)18-2/h6-10H,3-5H2,1-2H3/b14-6+/t9-,10?/m1/s1
InChIKeyBIIBKUKQXOOSDF-PVWUEQELSA-N
MW263.37 g/mol
LogP3.15
Rot. Bonds4

About 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 142289496) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID142289496
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(/N=C/C2CCC[C@H]2C)n1
InChIInChI=1S/C13H17N3OS/c1-9-4-3-5-10(9)6-14-12-11(8-17)7-15-13(16-12)18-2/h6-10H,3-5H2,1-2H3/b14-6+/t9-,10?/m1/s1
InChIKeyBIIBKUKQXOOSDF-PVWUEQELSA-N
XLogP3.15
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 142289496) is 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(/N=C/C2CCC[C@H]2C)n1.
What is the InChIKey of 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is BIIBKUKQXOOSDF-PVWUEQELSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-4-3-5-10(9)6-14-12-11(8-17)7-15-13(16-12)18-2/h6-10H,3-5H2,1-2H3/b14-6+/t9-,10?/m1/s1.
What are the key properties of 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 263.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 142289496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).