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

C11H16ClN7 — CID 10493108

IUPAC3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine
SMILESC/N=C(/Nc1nc(N(C)C)nc(Cl)c1C#N)N(C)C
InChIInChI=1S/C11H16ClN7/c1-14-10(18(2)3)16-9-7(6-13)8(12)15-11(17-9)19(4)5/h1-5H3,(H,14,15,16,17)
InChIKeyLFPNKNAOHQQBCF-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.03
Rot. Bonds2

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

3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine (PubChem CID 10493108) has the molecular formula C11H16ClN7 and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine
PubChem CID10493108
Molecular FormulaC11H16ClN7
Molecular Weight281.75 g/mol
Exact Mass281.12
IUPAC Name3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine
SMILESC/N=C(/Nc1nc(N(C)C)nc(Cl)c1C#N)N(C)C
InChIInChI=1S/C11H16ClN7/c1-14-10(18(2)3)16-9-7(6-13)8(12)15-11(17-9)19(4)5/h1-5H3,(H,14,15,16,17)
InChIKeyLFPNKNAOHQQBCF-UHFFFAOYSA-N
XLogP1.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine (CID 10493108) is 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine is C/N=C(/Nc1nc(N(C)C)nc(Cl)c1C#N)N(C)C.
What is the InChIKey of 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine?
The InChIKey is LFPNKNAOHQQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN7/c1-14-10(18(2)3)16-9-7(6-13)8(12)15-11(17-9)19(4)5/h1-5H3,(H,14,15,16,17).
What are the key properties of 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine?
3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine has a molecular weight of 281.75 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1,2-trimethylguanidine is sourced from PubChem (CID 10493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).