5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione

C9H12ClN3O2 — CID 83867973

IUPAC5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CC2CCCN2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C9H12ClN3O2/c10-7-6(4-5-2-1-3-11-5)12-9(15)13-8(7)14/h5,11H,1-4H2,(H2,12,13,14,15)
InChIKeyYVDSXNDHKFPHRY-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.01
Rot. Bonds2

About 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione

5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 83867973) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID83867973
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CC2CCCN2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C9H12ClN3O2/c10-7-6(4-5-2-1-3-11-5)12-9(15)13-8(7)14/h5,11H,1-4H2,(H2,12,13,14,15)
InChIKeyYVDSXNDHKFPHRY-UHFFFAOYSA-N
XLogP0.01
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(pyrrolidin-2-ylmethyl)-4H-1,2-oxazol-5-one
CID 83857125
3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
CID 84660804
4-methyl-5-(piperidin-2-ylmethyl)-1,2-dihydropyrazol-3-one
CID 83856954
6-[methyl(pyrrolidin-2-ylmethyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 106618394
5-cyclobutyl-2-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84696945
5-(pyrrolidin-2-ylmethyl)-2H-tetrazole
CID 53421238
4-amino-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidin-2-one
CID 83857342
5-chloro-1-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-dione
CID 66423367
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
2-cyclobutyl-5-(pyrrolidin-2-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136999578
5-chloro-3-(pyrrolidin-2-ylmethyl)-1,2-oxazole
CID 84719045
3-chloro-5-(pyrrolidin-2-ylmethyl)pyridine
CID 115008960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione (CID 83867973) is 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(CC2CCCN2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YVDSXNDHKFPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-6(4-5-2-1-3-11-5)12-9(15)13-8(7)14/h5,11H,1-4H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione?
5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 229.67 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 83867973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).