3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine

C10H15ClN8 — CID 10564887

IUPAC3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\c1nc(N(C)C)nc(Cl)c1C#N)NN
InChIInChI=1S/C10H15ClN8/c1-18(2)9-14-7(11)6(5-12)8(15-9)16-10(17-13)19(3)4/h13H2,1-4H3,(H,14,15,16,17)
InChIKeyBFMKVEDAIXKUNX-UHFFFAOYSA-N
MW282.74 g/mol
LogP0.08
Rot. Bonds2

About 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine

3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine (PubChem CID 10564887) has the molecular formula C10H15ClN8 and a molecular weight of 282.74 g/mol. Its IUPAC name is 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine
PubChem CID10564887
Molecular FormulaC10H15ClN8
Molecular Weight282.74 g/mol
Exact Mass282.11
IUPAC Name3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\c1nc(N(C)C)nc(Cl)c1C#N)NN
InChIInChI=1S/C10H15ClN8/c1-18(2)9-14-7(11)6(5-12)8(15-9)16-10(17-13)19(3)4/h13H2,1-4H3,(H,14,15,16,17)
InChIKeyBFMKVEDAIXKUNX-UHFFFAOYSA-N
XLogP0.08
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine?
The IUPAC name of 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine (CID 10564887) is 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine?
The canonical SMILES for 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine is CN(C)/C(=N\c1nc(N(C)C)nc(Cl)c1C#N)NN.
What is the InChIKey of 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine?
The InChIKey is BFMKVEDAIXKUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN8/c1-18(2)9-14-7(11)6(5-12)8(15-9)16-10(17-13)19(3)4/h13H2,1-4H3,(H,14,15,16,17).
What are the key properties of 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine?
3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine has a molecular weight of 282.74 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 10564887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).