ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C15H19N3O3 — CID 137155022

IUPACethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2c1C(C1=CCCOC1)=NC(C)N2
InChIInChI=1S/C15H19N3O3/c1-3-21-15(19)11-7-16-14-12(11)13(17-9(2)18-14)10-5-4-6-20-8-10/h5,7,9,16,18H,3-4,6,8H2,1-2H3
InChIKeySHWSFHYCCNKTDI-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.10
Rot. Bonds3

About ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 137155022) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID137155022
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2c1C(C1=CCCOC1)=NC(C)N2
InChIInChI=1S/C15H19N3O3/c1-3-21-15(19)11-7-16-14-12(11)13(17-9(2)18-14)10-5-4-6-20-8-10/h5,7,9,16,18H,3-4,6,8H2,1-2H3
InChIKeySHWSFHYCCNKTDI-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 137155022) is ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2c1C(C1=CCCOC1)=NC(C)N2.
What is the InChIKey of ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SHWSFHYCCNKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-21-15(19)11-7-16-14-12(11)13(17-9(2)18-14)10-5-4-6-20-8-10/h5,7,9,16,18H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 137155022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).