3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C16H16ClN3O2 — CID 110429893

IUPAC3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCCOc3ccc(Cl)cc3)cnc2[nH]1
InChIInChI=1S/C16H16ClN3O2/c1-11-9-14-15(19-11)18-10-20(16(14)21)7-2-8-22-13-5-3-12(17)4-6-13/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyHHCMQDLFYQWLFQ-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.16
Rot. Bonds5

About 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429893) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429893
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCCOc3ccc(Cl)cc3)cnc2[nH]1
InChIInChI=1S/C16H16ClN3O2/c1-11-9-14-15(19-11)18-10-20(16(14)21)7-2-8-22-13-5-3-12(17)4-6-13/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyHHCMQDLFYQWLFQ-UHFFFAOYSA-N
XLogP3.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429627
6-methyl-3-propyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429610
6-methyl-3-(2-thiophen-3-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19004986
4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 110429700
N-(4-chloro-2-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429967
N-(5-chloro-2-methoxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430077
6-chloro-3-[2-(4-ethoxyphenoxy)ethyl]quinazolin-4-one
CID 7587299
N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 18137954
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N,N-dipropylacetamide
CID 110429772
3-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429893) is 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CCCOc3ccc(Cl)cc3)cnc2[nH]1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HHCMQDLFYQWLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-11-9-14-15(19-11)18-10-20(16(14)21)7-2-8-22-13-5-3-12(17)4-6-13/h3-6,9-10,19H,2,7-8H2,1H3.
What are the key properties of 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 317.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).