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

C24H27N3O5 — CID 67956976

IUPACethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)ncnc12
InChIInChI=1S/C24H27N3O5/c1-4-29-23(28)19-14(2)27-22-20(25-13-26-21(19)22)17-11-16(24(3)31-9-10-32-24)7-8-18(17)30-12-15-5-6-15/h7-8,11,13,15,27H,4-6,9-10,12H2,1-3H3
InChIKeyFLDXRNWOPJRQJH-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.12
Rot. Bonds7

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

ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 67956976) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID67956976
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)ncnc12
InChIInChI=1S/C24H27N3O5/c1-4-29-23(28)19-14(2)27-22-20(25-13-26-21(19)22)17-11-16(24(3)31-9-10-32-24)7-8-18(17)30-12-15-5-6-15/h7-8,11,13,15,27H,4-6,9-10,12H2,1-3H3
InChIKeyFLDXRNWOPJRQJH-UHFFFAOYSA-N
XLogP4.12
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 67956976) is ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c(C)[nH]c2c(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)ncnc12.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is FLDXRNWOPJRQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-29-23(28)19-14(2)27-22-20(25-13-26-21(19)22)17-11-16(24(3)31-9-10-32-24)7-8-18(17)30-12-15-5-6-15/h7-8,11,13,15,27H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 67956976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).