1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine

C11H16ClN7 — CID 54152626

IUPAC1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCN(C)c1cnc(C)nc1Cl
InChIInChI=1S/C11H16ClN7/c1-8-16-6-9(10(12)18-8)19(3)5-4-15-11(14-2)17-7-13/h6H,4-5H2,1-3H3,(H2,14,15,17)
InChIKeyOIUFYDZFARRJDO-UHFFFAOYSA-N
MW281.75 g/mol
LogP0.52
Rot. Bonds4

About 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine

1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine (PubChem CID 54152626) has the molecular formula C11H16ClN7 and a molecular weight of 281.75 g/mol. Its IUPAC name is 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine
PubChem CID54152626
Molecular FormulaC11H16ClN7
Molecular Weight281.75 g/mol
Exact Mass281.12
IUPAC Name1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCN(C)c1cnc(C)nc1Cl
InChIInChI=1S/C11H16ClN7/c1-8-16-6-9(10(12)18-8)19(3)5-4-15-11(14-2)17-7-13/h6H,4-5H2,1-3H3,(H2,14,15,17)
InChIKeyOIUFYDZFARRJDO-UHFFFAOYSA-N
XLogP0.52
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine (CID 54152626) is 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCN(C)c1cnc(C)nc1Cl.
What is the InChIKey of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine?
The InChIKey is OIUFYDZFARRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN7/c1-8-16-6-9(10(12)18-8)19(3)5-4-15-11(14-2)17-7-13/h6H,4-5H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine?
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine has a molecular weight of 281.75 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-2-methylpyrimidin-5-yl)-methylamino]ethyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 54152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).