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

C25H31ClN6O2 — CID 11329167

IUPAC5-(2-chloro-4-methoxyphenyl)-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(OC)cc2Cl)nc1CC
InChIInChI=1S/C25H31ClN6O2/c1-5-19-23(17-10-9-16(33-4)13-18(17)26)29-20(6-2)24(30-19)31-21-14-32(15-22(21)34-7-3)25-27-11-8-12-28-25/h8-13,21-22H,5-7,14-15H2,1-4H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyALRYEGFRPRSMFG-YADHBBJMSA-N
MW483.02 g/mol
LogP4.43
Rot. Bonds9

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

5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 11329167) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
PubChem CID11329167
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name5-(2-chloro-4-methoxyphenyl)-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(OC)cc2Cl)nc1CC
InChIInChI=1S/C25H31ClN6O2/c1-5-19-23(17-10-9-16(33-4)13-18(17)26)29-20(6-2)24(30-19)31-21-14-32(15-22(21)34-7-3)25-27-11-8-12-28-25/h8-13,21-22H,5-7,14-15H2,1-4H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyALRYEGFRPRSMFG-YADHBBJMSA-N
XLogP4.43
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (CID 11329167) is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-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(OC)cc2Cl)nc1CC.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is ALRYEGFRPRSMFG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-5-19-23(17-10-9-16(33-4)13-18(17)26)29-20(6-2)24(30-19)31-21-14-32(15-22(21)34-7-3)25-27-11-8-12-28-25/h8-13,21-22H,5-7,14-15H2,1-4H3,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 483.02 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 11329167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).