5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one

C15H18N4O3 — CID 172892753

IUPAC5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCC(Nc3ncccn3)C2)cc1=O
InChIInChI=1S/C15H18N4O3/c1-21-14-10-22-12(7-13(14)20)9-19-6-3-11(8-19)18-15-16-4-2-5-17-15/h2,4-5,7,10-11H,3,6,8-9H2,1H3,(H,16,17,18)
InChIKeyDSAFDCUBPPFSPV-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.12
Rot. Bonds5

About 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one

5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one (PubChem CID 172892753) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
PubChem CID172892753
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCC(Nc3ncccn3)C2)cc1=O
InChIInChI=1S/C15H18N4O3/c1-21-14-10-22-12(7-13(14)20)9-19-6-3-11(8-19)18-15-16-4-2-5-17-15/h2,4-5,7,10-11H,3,6,8-9H2,1H3,(H,16,17,18)
InChIKeyDSAFDCUBPPFSPV-UHFFFAOYSA-N
XLogP1.12
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
CID 172882389
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 172891896
2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
CID 154907368
5-methoxy-2-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]pyran-4-one
CID 172904093
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
CID 56899648
2-[[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 56919206
N-[1-[(3,5-dichloro-2-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 136569824
4-methoxy-N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171995555
N-(1-ethylpiperidin-4-yl)pyrimidin-2-amine
CID 60667166
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 172893095
N-(1-methylpyrrolidin-3-yl)pyrimidin-2-amine
CID 61464985

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one (CID 172892753) is 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one is COc1coc(CN2CCC(Nc3ncccn3)C2)cc1=O.
What is the InChIKey of 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one?
The InChIKey is DSAFDCUBPPFSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-21-14-10-22-12(7-13(14)20)9-19-6-3-11(8-19)18-15-16-4-2-5-17-15/h2,4-5,7,10-11H,3,6,8-9H2,1H3,(H,16,17,18).
What are the key properties of 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one?
5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one has a molecular weight of 302.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 172892753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).