2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one

C16H18N6O — CID 138384761

IUPAC2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(c3ncnc4cc[nH]c34)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18N6O/c1-10-20-13(7-14(23)21-10)11-3-2-6-22(8-11)16-15-12(4-5-17-15)18-9-19-16/h4-5,7,9,11,17H,2-3,6,8H2,1H3,(H,20,21,23)
InChIKeyTXWGUPPBYIEQAS-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.73
Rot. Bonds2

About 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 138384761) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID138384761
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(c3ncnc4cc[nH]c34)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18N6O/c1-10-20-13(7-14(23)21-10)11-3-2-6-22(8-11)16-15-12(4-5-17-15)18-9-19-16/h4-5,7,9,11,17H,2-3,6,8H2,1H3,(H,20,21,23)
InChIKeyTXWGUPPBYIEQAS-UHFFFAOYSA-N
XLogP1.73
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136696054
4-[(3R)-1-[6-(methoxymethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136738167
4-[(3S)-1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136847948
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
2-methyl-4-[(3R)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706476
2-methyl-4-[(3S)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706475
4-[[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]methyl]morpholine
CID 138383680
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782824
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 138384761) is 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one is Cc1nc(C2CCCN(c3ncnc4cc[nH]c34)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is TXWGUPPBYIEQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-20-13(7-14(23)21-10)11-3-2-6-22(8-11)16-15-12(4-5-17-15)18-9-19-16/h4-5,7,9,11,17H,2-3,6,8H2,1H3,(H,20,21,23).
What are the key properties of 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 310.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 138384761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).