methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate

C10H13N5O3 — CID 168695409

IUPACmethyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc(N)cc(N)n2)C1
InChIInChI=1S/C10H13N5O3/c1-18-9(17)5-2-8(16)15(4-5)10-13-6(11)3-7(12)14-10/h3,5H,2,4H2,1H3,(H4,11,12,13,14)
InChIKeyPWJAMTBMJPHUOF-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.83
Rot. Bonds2

About methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695409) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695409
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc(N)cc(N)n2)C1
InChIInChI=1S/C10H13N5O3/c1-18-9(17)5-2-8(16)15(4-5)10-13-6(11)3-7(12)14-10/h3,5H,2,4H2,1H3,(H4,11,12,13,14)
InChIKeyPWJAMTBMJPHUOF-UHFFFAOYSA-N
XLogP-0.83
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695406
1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696634
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl 1-(5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693953
methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075968
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168695409) is methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2nc(N)cc(N)n2)C1.
What is the InChIKey of methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PWJAMTBMJPHUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-18-9(17)5-2-8(16)15(4-5)10-13-6(11)3-7(12)14-10/h3,5H,2,4H2,1H3,(H4,11,12,13,14).
What are the key properties of methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 251.25 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).