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

C9H13ClN4O — CID 136977782

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H13ClN4O/c10-7-8(12-5-13-9(7)15)14-2-1-6(3-11)4-14/h5-6H,1-4,11H2,(H,12,13,15)
InChIKeyRYUPMFWQHHURKS-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.21
Rot. Bonds2

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

4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136977782) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136977782
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H13ClN4O/c10-7-8(12-5-13-9(7)15)14-2-1-6(3-11)4-14/h5-6H,1-4,11H2,(H,12,13,15)
InChIKeyRYUPMFWQHHURKS-UHFFFAOYSA-N
XLogP0.21
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974113
4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-1H-pyrimidin-6-one
CID 136730852
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734044
5-chloro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781021
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794217
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxamide
CID 136794220
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136794226
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 136876796
5-chloro-4-[3-methyl-3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136876803
5-chloro-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879284
5-chloro-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879293

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136977782) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is NCC1CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is RYUPMFWQHHURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c10-7-8(12-5-13-9(7)15)14-2-1-6(3-11)4-14/h5-6H,1-4,11H2,(H,12,13,15).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136977782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).