3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C18H29N3O — CID 110429823

IUPAC3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCn1c(C)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C18H29N3O/c1-4-5-6-7-8-9-10-11-12-21-15(3)20-17-16(18(21)22)13-14(2)19-17/h13,19H,4-12H2,1-3H3
InChIKeyKYDIHBRLGSGUBN-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.48
Rot. Bonds9

About 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429823) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429823
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCn1c(C)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C18H29N3O/c1-4-5-6-7-8-9-10-11-12-21-15(3)20-17-16(18(21)22)13-14(2)19-17/h13,19H,4-12H2,1-3H3
InChIKeyKYDIHBRLGSGUBN-UHFFFAOYSA-N
XLogP4.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.48
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

3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
3-butyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429719
2,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429628
6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429627
3-(2,3-dihydroxypropyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429658
N-benzyl-2-(2,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429851
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
3-decyl-2,6-dimethylpyrimidin-4-one
CID 175080397
N-cyclohexyl-2-(2,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429816
2-(2,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 110429923
6-methyl-3-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429610
2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
CID 135474737

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429823) is 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCCCCCCCCCn1c(C)nc2[nH]c(C)cc2c1=O.
What is the InChIKey of 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KYDIHBRLGSGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-5-6-7-8-9-10-11-12-21-15(3)20-17-16(18(21)22)13-14(2)19-17/h13,19H,4-12H2,1-3H3.
What are the key properties of 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 303.45 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).