5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one

C9H11ClN4O2 — CID 136975921

IUPAC5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=C1CCC(CNc2nc[nH]c(=O)c2Cl)N1
InChIInChI=1S/C9H11ClN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyIRHUQDXXZDMVRY-UHFFFAOYSA-N
MW242.67 g/mol
LogP0.11
Rot. Bonds3

About 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136975921) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136975921
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=C1CCC(CNc2nc[nH]c(=O)c2Cl)N1
InChIInChI=1S/C9H11ClN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyIRHUQDXXZDMVRY-UHFFFAOYSA-N
XLogP0.11
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-3-[(5-oxopyrrolidin-2-yl)methyl]pyrimidin-4-one
CID 130517274
5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
5-chloro-4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136679995
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970
5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780977
5-chloro-4-[ethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780984
5-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780992
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136781011
5-chloro-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136864275
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 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136975921) is 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one is O=C1CCC(CNc2nc[nH]c(=O)c2Cl)N1.
What is the InChIKey of 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is IRHUQDXXZDMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 242.67 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).