5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one

C8H13ClN4O — CID 136973405

IUPAC5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one
SMILESCNCCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O/c1-10-3-4-13(2)7-6(9)8(14)12-5-11-7/h5,10H,3-4H2,1-2H3,(H,11,12,14)
InChIKeyCCUWZVUIYJBXLV-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.08
Rot. Bonds4

About 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one (PubChem CID 136973405) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one
PubChem CID136973405
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one
SMILESCNCCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O/c1-10-3-4-13(2)7-6(9)8(14)12-5-11-7/h5,10H,3-4H2,1-2H3,(H,11,12,14)
InChIKeyCCUWZVUIYJBXLV-UHFFFAOYSA-N
XLogP0.08
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one (CID 136973405) is 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one is CNCCN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one?
The InChIKey is CCUWZVUIYJBXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-10-3-4-13(2)7-6(9)8(14)12-5-11-7/h5,10H,3-4H2,1-2H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one has a molecular weight of 216.67 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl-[2-(methylamino)ethyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).