methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate

C10H12ClN3O3 — CID 137007691

IUPACmethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyYJYUGJKSJYXKDL-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.42
Rot. Bonds2

About methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate

methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 137007691) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID137007691
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Namemethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyYJYUGJKSJYXKDL-UHFFFAOYSA-N
XLogP0.42
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136989660
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989695
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989696
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoate
CID 137007576
methyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
CID 137007614
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
CID 137007667
methyl 4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007680
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 137007685
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007686
methyl 1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007687
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007688
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007693

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 137007691) is methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is YJYUGJKSJYXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15).
What are the key properties of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 257.68 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 137007691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).