4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate

C9H15Cl2N5O2 — CID 139199394

IUPAC4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate
SMILESCOc1nc(C)nc(Cl)c1NC1=[NH+]CCN1.O.[Cl-]
InChIInChI=1S/C9H12ClN5O.ClH.H2O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9;;/h3-4H2,1-2H3,(H2,11,12,15);1H;1H2
InChIKeyNAUQDRQPBQSFJN-UHFFFAOYSA-N
MW296.16 g/mol
LogP-4.92
Rot. Bonds2

About 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate

4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate (PubChem CID 139199394) has the molecular formula C9H15Cl2N5O2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate.

Molecular Properties

Compound Name4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate
PubChem CID139199394
Molecular FormulaC9H15Cl2N5O2
Molecular Weight296.16 g/mol
Exact Mass295.06
IUPAC Name4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate
SMILESCOc1nc(C)nc(Cl)c1NC1=[NH+]CCN1.O.[Cl-]
InChIInChI=1S/C9H12ClN5O.ClH.H2O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9;;/h3-4H2,1-2H3,(H2,11,12,15);1H;1H2
InChIKeyNAUQDRQPBQSFJN-UHFFFAOYSA-N
XLogP-4.92
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-4.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate?
The IUPAC name of 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate (CID 139199394) is 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate.
What is the SMILES notation for 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate?
The canonical SMILES for 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate is COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1.O.[Cl-].
What is the InChIKey of 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate?
The InChIKey is NAUQDRQPBQSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O.ClH.H2O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9;;/h3-4H2,1-2H3,(H2,11,12,15);1H;1H2.
What are the key properties of 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate?
4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate has a molecular weight of 296.16 g/mol, XLogP of -4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-6-methoxy-2-methylpyrimidin-5-amine;chloride;hydrate is sourced from PubChem (CID 139199394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).