1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

C21H25N3O3 — CID 160837799

IUPAC1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC1C1N=C2C=NC=CN2C(c2ccc(OC)cc2)C1C
InChIInChI=1S/C21H25N3O3/c1-4-21(20(25)26)11-16(21)18-13(2)19(14-5-7-15(27-3)8-6-14)24-10-9-22-12-17(24)23-18/h5-10,12-13,16,18-19H,4,11H2,1-3H3,(H,25,26)
InChIKeySHQBWOVYBLQHFQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds5

About 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 160837799) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID160837799
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC1C1N=C2C=NC=CN2C(c2ccc(OC)cc2)C1C
InChIInChI=1S/C21H25N3O3/c1-4-21(20(25)26)11-16(21)18-13(2)19(14-5-7-15(27-3)8-6-14)24-10-9-22-12-17(24)23-18/h5-10,12-13,16,18-19H,4,11H2,1-3H3,(H,25,26)
InChIKeySHQBWOVYBLQHFQ-UHFFFAOYSA-N
XLogP3.51
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid (CID 160837799) is 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid is CCC1(C(=O)O)CC1C1N=C2C=NC=CN2C(c2ccc(OC)cc2)C1C.
What is the InChIKey of 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is SHQBWOVYBLQHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-21(20(25)26)11-16(21)18-13(2)19(14-5-7-15(27-3)8-6-14)24-10-9-22-12-17(24)23-18/h5-10,12-13,16,18-19H,4,11H2,1-3H3,(H,25,26).
What are the key properties of 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?
1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160837799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).