zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride

C18H29Cl2N3Zn — CID 158535069

IUPACzinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride
SMILESCCCCCCCCc1ccc(C2N=C(N)CCN2)cc1.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H29N3.2ClH.Zn/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-20-14-13-17(19)21-18;;;/h9-12,18,20H,2-8,13-14H2,1H3,(H2,19,21);2*1H;/q;;;+2/p-2
InChIKeyFYCACPIHZVZRKB-UHFFFAOYSA-L
MW423.75 g/mol
LogP-2.06
Rot. Bonds8

About zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride

zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride (PubChem CID 158535069) has the molecular formula C18H29Cl2N3Zn and a molecular weight of 423.75 g/mol. Its IUPAC name is zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride.

Molecular Properties

Compound Namezinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride
PubChem CID158535069
Molecular FormulaC18H29Cl2N3Zn
Molecular Weight423.75 g/mol
Exact Mass421.10
IUPAC Namezinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride
SMILESCCCCCCCCc1ccc(C2N=C(N)CCN2)cc1.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H29N3.2ClH.Zn/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-20-14-13-17(19)21-18;;;/h9-12,18,20H,2-8,13-14H2,1H3,(H2,19,21);2*1H;/q;;;+2/p-2
InChIKeyFYCACPIHZVZRKB-UHFFFAOYSA-L
XLogP-2.06
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.75
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine
CID 151109780
[(3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methanol
CID 147473503
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)azetidine
CID 55273387
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-ethyl-4-octacosylbenzene
CID 175218304
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
4-[4-[(4-hexylphenyl)methyl]cyclohexyl]aniline
CID 70180529

Frequently Asked Questions

What is the IUPAC name of zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride?
The IUPAC name of zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride (CID 158535069) is zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride.
What is the SMILES notation for zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride?
The canonical SMILES for zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride is CCCCCCCCc1ccc(C2N=C(N)CCN2)cc1.[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride?
The InChIKey is FYCACPIHZVZRKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H29N3.2ClH.Zn/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-20-14-13-17(19)21-18;;;/h9-12,18,20H,2-8,13-14H2,1H3,(H2,19,21);2*1H;/q;;;+2/p-2.
What are the key properties of zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride?
zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride has a molecular weight of 423.75 g/mol, XLogP of -2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-(4-octylphenyl)-1,2,5,6-tetrahydropyrimidin-4-amine;dichloride is sourced from PubChem (CID 158535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).