5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

C12H17N3O — CID 167796604

IUPAC5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2ncn(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C12H17N3O/c1-7(2)5-15-6-13-11-10(12(15)16)8(3)9(4)14-11/h6-7,14H,5H2,1-4H3
InChIKeyYKHVHGXWEBKOIL-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.00
Rot. Bonds2

About 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 167796604) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID167796604
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2ncn(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C12H17N3O/c1-7(2)5-15-6-13-11-10(12(15)16)8(3)9(4)14-11/h6-7,14H,5H2,1-4H3
InChIKeyYKHVHGXWEBKOIL-UHFFFAOYSA-N
XLogP2.00
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[2-hydroxy-3-(2-methylpropylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115475629
7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 166429148
2,3,4,5-tetramethyl-1H-pyrrolo[2,3-b]pyridine
CID 167207621
N-(2-ethylphenyl)-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209476
6-methyl-5-(2-methylpiperidine-1-carbonyl)-3-(2-methylpropyl)furo[2,3-d]pyrimidin-4-one
CID 53209401
N-butan-2-yl-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23941131
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate
CID 171837077

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 167796604) is 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2ncn(CC(C)C)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YKHVHGXWEBKOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-7(2)5-15-6-13-11-10(12(15)16)8(3)9(4)14-11/h6-7,14H,5H2,1-4H3.
What are the key properties of 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 219.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).