2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide

C18H27ClN6OS — CID 22487591

IUPAC2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide
SMILESCSCCCNC(=O)C(CC(C)(C)C)Nc1cc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C18H27ClN6OS/c1-18(2,3)11-13(16(26)21-6-5-9-27-4)22-15-10-14(19)23-17(24-15)25-8-7-20-12-25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23,24)
InChIKeyFEPFIQHYKSCNBD-UHFFFAOYSA-N
MW410.98 g/mol
LogP3.40
Rot. Bonds9

About 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide (PubChem CID 22487591) has the molecular formula C18H27ClN6OS and a molecular weight of 410.98 g/mol. Its IUPAC name is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide.

Molecular Properties

Compound Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide
PubChem CID22487591
Molecular FormulaC18H27ClN6OS
Molecular Weight410.98 g/mol
Exact Mass410.17
IUPAC Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide
SMILESCSCCCNC(=O)C(CC(C)(C)C)Nc1cc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C18H27ClN6OS/c1-18(2,3)11-13(16(26)21-6-5-9-27-4)22-15-10-14(19)23-17(24-15)25-8-7-20-12-25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23,24)
InChIKeyFEPFIQHYKSCNBD-UHFFFAOYSA-N
XLogP3.40
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide?
The IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide (CID 22487591) is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide.
What is the SMILES notation for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide?
The canonical SMILES for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide is CSCCCNC(=O)C(CC(C)(C)C)Nc1cc(Cl)nc(-n2ccnc2)n1.
What is the InChIKey of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide?
The InChIKey is FEPFIQHYKSCNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6OS/c1-18(2,3)11-13(16(26)21-6-5-9-27-4)22-15-10-14(19)23-17(24-15)25-8-7-20-12-25/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23,24).
What are the key properties of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide?
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide has a molecular weight of 410.98 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide is sourced from PubChem (CID 22487591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).