5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide

C17H20BrClN4 — CID 168863112

IUPAC5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\N)c2nc(C)ncc2Br)c(C)c1
InChIInChI=1S/C17H20BrClN4/c1-10-4-5-13(11(2)6-10)7-14(8-19)23-17(20)16-15(18)9-21-12(3)22-16/h4-6,9,14H,7-8H2,1-3H3,(H2,20,23)
InChIKeyLSRDMNHKSKPSRO-UHFFFAOYSA-N
MW395.73 g/mol
LogP3.72
Rot. Bonds5

About 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide

5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide (PubChem CID 168863112) has the molecular formula C17H20BrClN4 and a molecular weight of 395.73 g/mol. Its IUPAC name is 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide.

Molecular Properties

Compound Name5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide
PubChem CID168863112
Molecular FormulaC17H20BrClN4
Molecular Weight395.73 g/mol
Exact Mass394.06
IUPAC Name5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\N)c2nc(C)ncc2Br)c(C)c1
InChIInChI=1S/C17H20BrClN4/c1-10-4-5-13(11(2)6-10)7-14(8-19)23-17(20)16-15(18)9-21-12(3)22-16/h4-6,9,14H,7-8H2,1-3H3,(H2,20,23)
InChIKeyLSRDMNHKSKPSRO-UHFFFAOYSA-N
XLogP3.72
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide?
The IUPAC name of 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide (CID 168863112) is 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide.
What is the SMILES notation for 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide?
The canonical SMILES for 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide is Cc1ccc(CC(CCl)/N=C(\N)c2nc(C)ncc2Br)c(C)c1.
What is the InChIKey of 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide?
The InChIKey is LSRDMNHKSKPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4/c1-10-4-5-13(11(2)6-10)7-14(8-19)23-17(20)16-15(18)9-21-12(3)22-16/h4-6,9,14H,7-8H2,1-3H3,(H2,20,23).
What are the key properties of 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide?
5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide has a molecular weight of 395.73 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide is sourced from PubChem (CID 168863112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).