4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine

C11H9Cl3N2 — CID 134892278

IUPAC4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine
SMILESClC1=NC(Cc2ccccc2)C(Cl)=C(Cl)N1
InChIInChI=1S/C11H9Cl3N2/c12-9-8(15-11(14)16-10(9)13)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyQSESAYSEAGJSQS-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.44
Rot. Bonds2

About 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine

4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine (PubChem CID 134892278) has the molecular formula C11H9Cl3N2 and a molecular weight of 275.57 g/mol. Its IUPAC name is 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine
PubChem CID134892278
Molecular FormulaC11H9Cl3N2
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine
SMILESClC1=NC(Cc2ccccc2)C(Cl)=C(Cl)N1
InChIInChI=1S/C11H9Cl3N2/c12-9-8(15-11(14)16-10(9)13)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyQSESAYSEAGJSQS-UHFFFAOYSA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride
CID 12504690
2,2,2-trichloro-N'-[(1R)-1-phenylethyl]ethanimidamide;hydrochloride
CID 12504691
2,2,2-trichloro-N'-(2-phenylethyl)ethanimidamide
CID 12504724
1-Phenethylguanidine hydrochloride
CID 13398163
4-Phenyl-1,4-dihydropyrimidine
CID 19807438
2,6-Dichloro-5-fluoro-4-phenyl-1,4-dihydropyrimidine
CID 131862364
3,4-Dihydro-4-phenyL2(1H)-pyrimidinimin
CID 12244182
6-Phenyl-2,4,5-trichloro-1,6-dihydropyrimidine
CID 129660688
2-Chloro-4-phenyl-1,4-dihydropyrimidine
CID 130012529
2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide
CID 6339492
2,2,2-trichloro-N'-[(1R)-1-phenylethyl]ethanimidamide
CID 6940559
2-(1-Phenylpropan-2-yl)guanidine;hydrochloride
CID 53423067

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine?
The IUPAC name of 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine (CID 134892278) is 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine.
What is the SMILES notation for 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine?
The canonical SMILES for 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine is ClC1=NC(Cc2ccccc2)C(Cl)=C(Cl)N1.
What is the InChIKey of 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine?
The InChIKey is QSESAYSEAGJSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2/c12-9-8(15-11(14)16-10(9)13)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16).
What are the key properties of 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine?
4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine has a molecular weight of 275.57 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,5,6-trichloro-1,4-dihydropyrimidine is sourced from PubChem (CID 134892278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).