2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine

C20H28N4O3 — CID 172683035

IUPAC2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine
SMILESCCOc1ncc(-c2cc([C@H]3C[C@@H]3C(C)C)c(OCC)nn2)c(OCC)n1
InChIInChI=1S/C20H28N4O3/c1-6-25-18-16(11-21-20(22-18)27-8-3)17-10-15(14-9-13(14)12(4)5)19(24-23-17)26-7-2/h10-14H,6-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyAQWKZOLVCVQSTK-KGLIPLIRSA-N
MW372.47 g/mol
LogP3.89
Rot. Bonds9

About 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine

2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine (PubChem CID 172683035) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine
PubChem CID172683035
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine
SMILESCCOc1ncc(-c2cc([C@H]3C[C@@H]3C(C)C)c(OCC)nn2)c(OCC)n1
InChIInChI=1S/C20H28N4O3/c1-6-25-18-16(11-21-20(22-18)27-8-3)17-10-15(14-9-13(14)12(4)5)19(24-23-17)26-7-2/h10-14H,6-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyAQWKZOLVCVQSTK-KGLIPLIRSA-N
XLogP3.89
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine?
The IUPAC name of 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine (CID 172683035) is 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine.
What is the SMILES notation for 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine?
The canonical SMILES for 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine is CCOc1ncc(-c2cc([C@H]3C[C@@H]3C(C)C)c(OCC)nn2)c(OCC)n1.
What is the InChIKey of 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine?
The InChIKey is AQWKZOLVCVQSTK-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-6-25-18-16(11-21-20(22-18)27-8-3)17-10-15(14-9-13(14)12(4)5)19(24-23-17)26-7-2/h10-14H,6-9H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine?
2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine has a molecular weight of 372.47 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine is sourced from PubChem (CID 172683035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).