5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine

C24H28Cl2N6O — CID 11167686

IUPAC5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C24H28Cl2N6O/c1-4-18-22(16-9-8-15(25)12-17(16)26)29-19(5-2)23(30-18)31-20-13-32(14-21(20)33-6-3)24-27-10-7-11-28-24/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyLJWKUWYDPLAFON-RTWAWAEBSA-N
MW487.44 g/mol
LogP5.07
Rot. Bonds8

About 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine

5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 11167686) has the molecular formula C24H28Cl2N6O and a molecular weight of 487.44 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
PubChem CID11167686
Molecular FormulaC24H28Cl2N6O
Molecular Weight487.44 g/mol
Exact Mass486.17
IUPAC Name5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C24H28Cl2N6O/c1-4-18-22(16-9-8-15(25)12-17(16)26)29-19(5-2)23(30-18)31-20-13-32(14-21(20)33-6-3)24-27-10-7-11-28-24/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyLJWKUWYDPLAFON-RTWAWAEBSA-N
XLogP5.07
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (CID 11167686) is 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is CCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is LJWKUWYDPLAFON-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28Cl2N6O/c1-4-18-22(16-9-8-15(25)12-17(16)26)29-19(5-2)23(30-18)31-20-13-32(14-21(20)33-6-3)24-27-10-7-11-28-24/h7-12,20-21H,4-6,13-14H2,1-3H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 487.44 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 11167686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).