1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene

C21H28Cl2N2Ru — CID 15465808

IUPAC1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene
SMILESC1=NCCCN1Cc1ccccc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl
InChIInChI=1S/C11H14N2.C10H14.2ClH.Ru/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13;1-8(2)10-6-4-9(3)5-7-10;;;/h1-3,5-6,10H,4,7-9H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyOFJLUTLDKIFKNT-UHFFFAOYSA-L
MW480.45 g/mol
LogP6.42
Rot. Bonds3

About 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene

1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene (PubChem CID 15465808) has the molecular formula C21H28Cl2N2Ru and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene
PubChem CID15465808
Molecular FormulaC21H28Cl2N2Ru
Molecular Weight480.45 g/mol
Exact Mass480.07
IUPAC Name1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene
SMILESC1=NCCCN1Cc1ccccc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl
InChIInChI=1S/C11H14N2.C10H14.2ClH.Ru/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13;1-8(2)10-6-4-9(3)5-7-10;;;/h1-3,5-6,10H,4,7-9H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyOFJLUTLDKIFKNT-UHFFFAOYSA-L
XLogP6.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene (CID 15465808) is 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene is C1=NCCCN1Cc1ccccc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.
What is the InChIKey of 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene?
The InChIKey is OFJLUTLDKIFKNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14N2.C10H14.2ClH.Ru/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13;1-8(2)10-6-4-9(3)5-7-10;;;/h1-3,5-6,10H,4,7-9H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene?
1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene has a molecular weight of 480.45 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-dihydro-4H-pyrimidine;dichlororuthenium;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 15465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).