6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C12H17N3O — CID 110429627

IUPAC6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCn1cnc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H17N3O/c1-3-4-5-6-15-8-13-11-10(12(15)16)7-9(2)14-11/h7-8,14H,3-6H2,1-2H3
InChIKeyHESGRIYXGRZMPJ-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.22
Rot. Bonds4

About 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429627) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429627
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCn1cnc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H17N3O/c1-3-4-5-6-15-8-13-11-10(12(15)16)7-9(2)14-11/h7-8,14H,3-6H2,1-2H3
InChIKeyHESGRIYXGRZMPJ-UHFFFAOYSA-N
XLogP2.22
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429610
3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429893
2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N,N-dipropylacetamide
CID 110429772
5-hexyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 70010817
6-methyl-3-(2-thiophen-3-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19004986
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
1-methyl-5-pentylpyrazolo[5,4-d]pyrimidin-4-one
CID 163346905
3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 110429700
N-(3-hydroxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429799
N-(4-chloro-2-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429967
2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid
CID 110429943

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429627) is 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCCCCn1cnc2[nH]c(C)cc2c1=O.
What is the InChIKey of 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HESGRIYXGRZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-4-5-6-15-8-13-11-10(12(15)16)7-9(2)14-11/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 219.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).