5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate

C9H21Cl2N5O2 — CID 139190704

IUPAC5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate
SMILESCC1(C)CC[NH+]=C(c2[nH]c[nH+]c2N)N1.O.O.[Cl-].[Cl-]
InChIInChI=1S/C9H15N5.2ClH.2H2O/c1-9(2)3-4-11-8(14-9)6-7(10)13-5-12-6;;;;/h5H,3-4,10H2,1-2H3,(H,11,14)(H,12,13);2*1H;2*1H2
InChIKeyOXSMANAVHRZXGL-UHFFFAOYSA-N
MW302.21 g/mol
LogP-9.63
Rot. Bonds1

About 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate

5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate (PubChem CID 139190704) has the molecular formula C9H21Cl2N5O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate.

Molecular Properties

Compound Name5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate
PubChem CID139190704
Molecular FormulaC9H21Cl2N5O2
Molecular Weight302.21 g/mol
Exact Mass301.11
IUPAC Name5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate
SMILESCC1(C)CC[NH+]=C(c2[nH]c[nH+]c2N)N1.O.O.[Cl-].[Cl-]
InChIInChI=1S/C9H15N5.2ClH.2H2O/c1-9(2)3-4-11-8(14-9)6-7(10)13-5-12-6;;;;/h5H,3-4,10H2,1-2H3,(H,11,14)(H,12,13);2*1H;2*1H2
InChIKeyOXSMANAVHRZXGL-UHFFFAOYSA-N
XLogP-9.63
TPSA144.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-9.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate?
The IUPAC name of 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate (CID 139190704) is 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate.
What is the SMILES notation for 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate?
The canonical SMILES for 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate is CC1(C)CC[NH+]=C(c2[nH]c[nH+]c2N)N1.O.O.[Cl-].[Cl-].
What is the InChIKey of 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate?
The InChIKey is OXSMANAVHRZXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5.2ClH.2H2O/c1-9(2)3-4-11-8(14-9)6-7(10)13-5-12-6;;;;/h5H,3-4,10H2,1-2H3,(H,11,14)(H,12,13);2*1H;2*1H2.
What are the key properties of 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate?
5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate has a molecular weight of 302.21 g/mol, XLogP of -9.63, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-2-yl)-1H-imidazol-3-ium-4-amine;dichloride;dihydrate is sourced from PubChem (CID 139190704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).