5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C10H15ClN4O — CID 136978058

IUPAC5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCNCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H15ClN4O/c1-12-4-7-2-3-15(5-7)9-8(11)10(16)14-6-13-9/h6-7,12H,2-5H2,1H3,(H,13,14,16)
InChIKeyACUQWVRJCIDHTA-UHFFFAOYSA-N
MW242.71 g/mol
LogP0.47
Rot. Bonds3

About 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136978058) has the molecular formula C10H15ClN4O and a molecular weight of 242.71 g/mol. Its IUPAC name is 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136978058
Molecular FormulaC10H15ClN4O
Molecular Weight242.71 g/mol
Exact Mass242.09
IUPAC Name5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCNCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H15ClN4O/c1-12-4-7-2-3-15(5-7)9-8(11)10(16)14-6-13-9/h6-7,12H,2-5H2,1H3,(H,13,14,16)
InChIKeyACUQWVRJCIDHTA-UHFFFAOYSA-N
XLogP0.47
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136978058) is 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is CNCC1CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ACUQWVRJCIDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O/c1-12-4-7-2-3-15(5-7)9-8(11)10(16)14-6-13-9/h6-7,12H,2-5H2,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 242.71 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136978058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).