methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C14H19N3O2 — CID 141209273

IUPACmethyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCCc1ncc2c(C)c(C(=O)OC)[nH]c2n1
InChIInChI=1S/C14H19N3O2/c1-4-5-6-7-11-15-8-10-9(2)12(14(18)19-3)17-13(10)16-11/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyIRKZJKAZIYLMCX-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.79
Rot. Bonds5

About methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 141209273) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID141209273
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCCc1ncc2c(C)c(C(=O)OC)[nH]c2n1
InChIInChI=1S/C14H19N3O2/c1-4-5-6-7-11-15-8-10-9(2)12(14(18)19-3)17-13(10)16-11/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyIRKZJKAZIYLMCX-UHFFFAOYSA-N
XLogP2.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.79
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

methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
CID 132595452
2-heptyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 175827210
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636
4-methyl-6-pentyl-1H-pyrazolo[3,4-d]pyrimidine
CID 69096109
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
2-butyl-4-ethylpyrimidine-5-carboxylic acid
CID 79412123
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
methyl 3-heptyl-5-methylfuran-2-carboxylate
CID 14791756
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 4-pentylquinoline-2-carboxylate
CID 174963802

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 141209273) is methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCCCCc1ncc2c(C)c(C(=O)OC)[nH]c2n1.
What is the InChIKey of methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IRKZJKAZIYLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-5-6-7-11-15-8-10-9(2)12(14(18)19-3)17-13(10)16-11/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 141209273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).