2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide

C11H15Cl3N4O — CID 4251174

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N4O/c1-10(2,3)8(19)17-7(11(12,13)14)18-9-15-5-4-6-16-9/h4-7H,1-3H3,(H,17,19)(H,15,16,18)
InChIKeyMZGMARCYCFHLTI-UHFFFAOYSA-N
MW325.63 g/mol
LogP2.75
Rot. Bonds3

About 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide (PubChem CID 4251174) has the molecular formula C11H15Cl3N4O and a molecular weight of 325.63 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide
PubChem CID4251174
Molecular FormulaC11H15Cl3N4O
Molecular Weight325.63 g/mol
Exact Mass324.03
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N4O/c1-10(2,3)8(19)17-7(11(12,13)14)18-9-15-5-4-6-16-9/h4-7H,1-3H3,(H,17,19)(H,15,16,18)
InChIKeyMZGMARCYCFHLTI-UHFFFAOYSA-N
XLogP2.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide (CID 4251174) is 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide is CC(C)(C)C(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide?
The InChIKey is MZGMARCYCFHLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N4O/c1-10(2,3)8(19)17-7(11(12,13)14)18-9-15-5-4-6-16-9/h4-7H,1-3H3,(H,17,19)(H,15,16,18).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide has a molecular weight of 325.63 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 4251174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).