4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

C11H19ClN4 — CID 65028759

IUPAC4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCCC(C)(CCl)Nc1ccnc(N(C)C)n1
InChIInChI=1S/C11H19ClN4/c1-5-11(2,8-12)15-9-6-7-13-10(14-9)16(3)4/h6-7H,5,8H2,1-4H3,(H,13,14,15)
InChIKeyDVBGTFHCTGFDPC-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.36
Rot. Bonds5

About 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 65028759) has the molecular formula C11H19ClN4 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID65028759
Molecular FormulaC11H19ClN4
Molecular Weight242.75 g/mol
Exact Mass242.13
IUPAC Name4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCCC(C)(CCl)Nc1ccnc(N(C)C)n1
InChIInChI=1S/C11H19ClN4/c1-5-11(2,8-12)15-9-6-7-13-10(14-9)16(3)4/h6-7H,5,8H2,1-4H3,(H,13,14,15)
InChIKeyDVBGTFHCTGFDPC-UHFFFAOYSA-N
XLogP2.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 65028759) is 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is CCC(C)(CCl)Nc1ccnc(N(C)C)n1.
What is the InChIKey of 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is DVBGTFHCTGFDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4/c1-5-11(2,8-12)15-9-6-7-13-10(14-9)16(3)4/h6-7H,5,8H2,1-4H3,(H,13,14,15).
What are the key properties of 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-chloro-2-methylbutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 65028759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).